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

C20H18ClN7O — CID 134177935

IUPACN-[(6-amino-2-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)c1n[nH]c(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C20H18ClN7O/c1-11-13(3-5-17(22)25-11)9-24-20(29)19-26-18(27-28-19)7-12-2-4-16-14(6-12)8-15(21)10-23-16/h2-6,8,10H,7,9H2,1H3,(H2,22,25)(H,24,29)(H,26,27,28)
InChIKeyLALNGWBKLQSSFH-UHFFFAOYSA-N
MW407.87 g/mol
LogP2.81
Rot. Bonds5

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

N-[(6-amino-2-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 134177935) has the molecular formula C20H18ClN7O and a molecular weight of 407.87 g/mol. Its IUPAC name is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID134177935
Molecular FormulaC20H18ClN7O
Molecular Weight407.87 g/mol
Exact Mass407.13
IUPAC NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)c1n[nH]c(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C20H18ClN7O/c1-11-13(3-5-17(22)25-11)9-24-20(29)19-26-18(27-28-19)7-12-2-4-16-14(6-12)8-15(21)10-23-16/h2-6,8,10H,7,9H2,1H3,(H2,22,25)(H,24,29)(H,26,27,28)
InChIKeyLALNGWBKLQSSFH-UHFFFAOYSA-N
XLogP2.81
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 52.81
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-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 134177935) is N-[(6-amino-2-methyl-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-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide is Cc1nc(N)ccc1CNC(=O)c1n[nH]c(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is LALNGWBKLQSSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O/c1-11-13(3-5-17(22)25-11)9-24-20(29)19-26-18(27-28-19)7-12-2-4-16-14(6-12)8-15(21)10-23-16/h2-6,8,10H,7,9H2,1H3,(H2,22,25)(H,24,29)(H,26,27,28).
What are the key properties of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide?
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 407.87 g/mol, XLogP of 2.81, 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-methyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134177935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).