N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide

C21H20ClN7O — CID 134178628

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1n[nH]c(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C21H20ClN7O/c1-11-5-18(23)26-12(2)16(11)10-25-21(30)20-27-19(28-29-20)7-13-3-4-17-14(6-13)8-15(22)9-24-17/h3-6,8-9H,7,10H2,1-2H3,(H2,23,26)(H,25,30)(H,27,28,29)
InChIKeyGWZNHJDQNSQXBV-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.12
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 134178628) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID134178628
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1n[nH]c(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C21H20ClN7O/c1-11-5-18(23)26-12(2)16(11)10-25-21(30)20-27-19(28-29-20)7-13-3-4-17-14(6-13)8-15(22)9-24-17/h3-6,8-9H,7,10H2,1-2H3,(H2,23,26)(H,25,30)(H,27,28,29)
InChIKeyGWZNHJDQNSQXBV-UHFFFAOYSA-N
XLogP3.12
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 134178628) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1n[nH]c(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is GWZNHJDQNSQXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O/c1-11-5-18(23)26-12(2)16(11)10-25-21(30)20-27-19(28-29-20)7-13-3-4-17-14(6-13)8-15(22)9-24-17/h3-6,8-9H,7,10H2,1-2H3,(H2,23,26)(H,25,30)(H,27,28,29).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134178628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).