bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate

C62H68Cl3N17O4 — CID 158219015

IUPACbis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
SMILESCC(C)(C)c1nc2c(C(=O)NCCc3nc4ccc(Cl)cc4[nH]3)cccn2n1.CC(C)(C)c1nc2c(C(=O)NCCc3nc4ccc(Cl)cc4[nH]3)cccn2n1.CCCc1nc2ccc(Cl)cc2[nH]1.COC(=O)c1cccn2c(C(C)(C)C)nnc12
InChIInChI=1S/2C20H21ClN6O.C12H15N3O2.C10H11ClN2/c2*1-20(2,3)19-25-17-13(5-4-10-27(17)26-19)18(28)22-9-8-16-23-14-7-6-12(21)11-15(14)24-16;1-12(2,3)11-14-13-9-8(10(16)17-4)6-5-7-15(9)11;1-2-3-10-12-8-5-4-7(11)6-9(8)13-10/h2*4-7,10-11H,8-9H2,1-3H3,(H,22,28)(H,23,24);5-7H,1-4H3;4-6H,2-3H2,1H3,(H,12,13)
InChIKeyGDABBTOAXVQOJW-UHFFFAOYSA-N
MW1221.70 g/mol
LogP12.04
Rot. Bonds11

About bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate

bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate (PubChem CID 158219015) has the molecular formula C62H68Cl3N17O4 and a molecular weight of 1221.70 g/mol. Its IUPAC name is bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate.

Molecular Properties

Compound Namebis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
PubChem CID158219015
Molecular FormulaC62H68Cl3N17O4
Molecular Weight1221.70 g/mol
Exact Mass1219.47
IUPAC Namebis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
SMILESCC(C)(C)c1nc2c(C(=O)NCCc3nc4ccc(Cl)cc4[nH]3)cccn2n1.CC(C)(C)c1nc2c(C(=O)NCCc3nc4ccc(Cl)cc4[nH]3)cccn2n1.CCCc1nc2ccc(Cl)cc2[nH]1.COC(=O)c1cccn2c(C(C)(C)C)nnc12
InChIInChI=1S/2C20H21ClN6O.C12H15N3O2.C10H11ClN2/c2*1-20(2,3)19-25-17-13(5-4-10-27(17)26-19)18(28)22-9-8-16-23-14-7-6-12(21)11-15(14)24-16;1-12(2,3)11-14-13-9-8(10(16)17-4)6-5-7-15(9)11;1-2-3-10-12-8-5-4-7(11)6-9(8)13-10/h2*4-7,10-11H,8-9H2,1-3H3,(H,22,28)(H,23,24);5-7H,1-4H3;4-6H,2-3H2,1H3,(H,12,13)
InChIKeyGDABBTOAXVQOJW-UHFFFAOYSA-N
XLogP12.04
TPSA261.11 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.70
LogP ≤ 512.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate with MolForge

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Related Compounds

Methyl 2-[[4-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]pyrazol-1-yl]methyl]imidazo[1,2-a]pyridine-6-carboxylate
CID 139487699
N-(2-aminoethyl)-2-tert-butylimidazo[1,2-a]pyridine-6-carboxamide;2-tert-butyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]imidazo[1,2-a]pyridine-6-carboxamide;methyl 6-aminopyridine-3-carboxylate;methyl 2-tert-butylimidazo[1,2-a]pyridine-6-carboxylate
CID 161703078
N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide;bis(N-[2-(5-chloro-1-methylbenzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide);bis(N-[2-(6-chloro-1-methylbenzimidazol-2-yl)ethyl]-3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide)
CID 159834363
Methyl 5-[(4-aminopiperidin-1-yl)methyl]-4-[3-(2-propan-2-yltetrazol-5-yl)anilino]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate;methyl 4-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 160220236
2-Benzyl-2,7-diazaspiro[4.4]nonane;methyl 6-chloropyridine-3-carboxylate;methyl 6-(2,7-diazaspiro[4.4]nonan-2-yl)pyridine-3-carboxylate;pyridin-3-ylmethyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate;pyridin-3-ylmethyl imidazole-1-carboxylate
CID 161457388
bis(3-cyclopropyl-N-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide);3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid;2-(5,6-dichloro-1H-benzimidazol-2-yl)ethanamine
CID 161641965

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The IUPAC name of bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate (CID 158219015) is bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate.
What is the SMILES notation for bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The canonical SMILES for bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate is CC(C)(C)c1nc2c(C(=O)NCCc3nc4ccc(Cl)cc4[nH]3)cccn2n1.CC(C)(C)c1nc2c(C(=O)NCCc3nc4ccc(Cl)cc4[nH]3)cccn2n1.CCCc1nc2ccc(Cl)cc2[nH]1.COC(=O)c1cccn2c(C(C)(C)C)nnc12.
What is the InChIKey of bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
The InChIKey is GDABBTOAXVQOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H21ClN6O.C12H15N3O2.C10H11ClN2/c2*1-20(2,3)19-25-17-13(5-4-10-27(17)26-19)18(28)22-9-8-16-23-14-7-6-12(21)11-15(14)24-16;1-12(2,3)11-14-13-9-8(10(16)17-4)6-5-7-15(9)11;1-2-3-10-12-8-5-4-7(11)6-9(8)13-10/h2*4-7,10-11H,8-9H2,1-3H3,(H,22,28)(H,23,24);5-7H,1-4H3;4-6H,2-3H2,1H3,(H,12,13).
What are the key properties of bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate?
bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate has a molecular weight of 1221.70 g/mol, XLogP of 12.04, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxamide);6-chloro-2-propyl-1H-benzimidazole;methyl 3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate is sourced from PubChem (CID 158219015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).