tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate

C24H27N5O3S — CID 71006179

IUPACtert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate
SMILESCCc1ccc(NC(=O)C2(Sc3nnc(-c4cccnc4)n3C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H27N5O3S/c1-5-16-8-10-18(11-9-16)26-20(30)24(12-13-24)33-21-28-27-19(17-7-6-14-25-15-17)29(21)22(31)32-23(2,3)4/h6-11,14-15H,5,12-13H2,1-4H3,(H,26,30)
InChIKeyKJGVWAAKOIJGTM-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.95
Rot. Bonds6

About tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate

tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate (PubChem CID 71006179) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate
PubChem CID71006179
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Nametert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate
SMILESCCc1ccc(NC(=O)C2(Sc3nnc(-c4cccnc4)n3C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H27N5O3S/c1-5-16-8-10-18(11-9-16)26-20(30)24(12-13-24)33-21-28-27-19(17-7-6-14-25-15-17)29(21)22(31)32-23(2,3)4/h6-11,14-15H,5,12-13H2,1-4H3,(H,26,30)
InChIKeyKJGVWAAKOIJGTM-UHFFFAOYSA-N
XLogP4.95
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[1-(4-ethylanilino)-1-oxopent-4-en-2-yl]sulfanyl-5-pyridin-4-yl-1,2,4-triazole-4-carboxylate
CID 89182757
tert-butyl 3-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-pyridin-2-yl-1,2,4-triazole-4-carboxylate
CID 71005956
N-(4-ethylphenyl)-2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1315316
methyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 2012499
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1394369
N-(4-ethoxyphenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1156675
N,N-diethyl-2-[[4-(4-ethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3214558
N-[4-(cyanomethyl)phenyl]-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 28580348
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-ethynylphenyl)acetamide
CID 126626347
4-[[2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521864
tert-butyl 5-(ethylcarbamoylamino)-2-pyridin-3-ylimidazo[4,5-b]pyridine-3-carboxylate
CID 25210616
1-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-propan-2-ylphenyl)cyclopentane-1-carboxamide
CID 71006520

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate?
The IUPAC name of tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate (CID 71006179) is tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate is CCc1ccc(NC(=O)C2(Sc3nnc(-c4cccnc4)n3C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate?
The InChIKey is KJGVWAAKOIJGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-5-16-8-10-18(11-9-16)26-20(30)24(12-13-24)33-21-28-27-19(17-7-6-14-25-15-17)29(21)22(31)32-23(2,3)4/h6-11,14-15H,5,12-13H2,1-4H3,(H,26,30).
What are the key properties of tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate?
tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate has a molecular weight of 465.58 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[(4-ethylphenyl)carbamoyl]cyclopropyl]sulfanyl-5-pyridin-3-yl-1,2,4-triazole-4-carboxylate is sourced from PubChem (CID 71006179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).