tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H22Cl2N6O2 — CID 85472258

IUPACtert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)CC1
InChIInChI=1S/C18H22Cl2N6O2/c1-18(2,3)28-17(27)26-6-4-10(5-7-26)14-12(19)8-11(9-13(14)20)22-16-23-15(21)24-25-16/h4,8-9H,5-7H2,1-3H3,(H4,21,22,23,24,25)
InChIKeyPZSRZZBPPOFCCC-UHFFFAOYSA-N
MW425.32 g/mol
LogP4.46
Rot. Bonds3

About tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 85472258) has the molecular formula C18H22Cl2N6O2 and a molecular weight of 425.32 g/mol. Its IUPAC name is tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID85472258
Molecular FormulaC18H22Cl2N6O2
Molecular Weight425.32 g/mol
Exact Mass424.12
IUPAC Nametert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)CC1
InChIInChI=1S/C18H22Cl2N6O2/c1-18(2,3)28-17(27)26-6-4-10(5-7-26)14-12(19)8-11(9-13(14)20)22-16-23-15(21)24-25-16/h4,8-9H,5-7H2,1-3H3,(H4,21,22,23,24,25)
InChIKeyPZSRZZBPPOFCCC-UHFFFAOYSA-N
XLogP4.46
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 85472258) is tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PZSRZZBPPOFCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6O2/c1-18(2,3)28-17(27)26-6-4-10(5-7-26)14-12(19)8-11(9-13(14)20)22-16-23-15(21)24-25-16/h4,8-9H,5-7H2,1-3H3,(H4,21,22,23,24,25).
What are the key properties of tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 425.32 g/mol, XLogP of 4.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 85472258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).