N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane

C35H33Cl2N11O3 — CID 158372102

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane
SMILESC.Cc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccc3ncc(Cl)cc3c2)n1.O=C(O)c1ncn(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C21H20ClN7O.C13H9ClN4O2.CH4/c1-12-5-19(23)27-13(2)17(12)9-25-21(30)20-26-11-29(28-20)10-14-3-4-18-15(6-14)7-16(22)8-24-18;14-10-4-9-3-8(1-2-11(9)15-5-10)6-18-7-16-12(17-18)13(19)20;/h3-8,11H,9-10H2,1-2H3,(H2,23,27)(H,25,30);1-5,7H,6H2,(H,19,20);1H4
InChIKeyGUSUSVNBOSLNAD-UHFFFAOYSA-N
MW726.63 g/mol
LogP5.91
Rot. Bonds8

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane (PubChem CID 158372102) has the molecular formula C35H33Cl2N11O3 and a molecular weight of 726.63 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane
PubChem CID158372102
Molecular FormulaC35H33Cl2N11O3
Molecular Weight726.63 g/mol
Exact Mass725.21
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane
SMILESC.Cc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccc3ncc(Cl)cc3c2)n1.O=C(O)c1ncn(Cc2ccc3ncc(Cl)cc3c2)n1
InChIInChI=1S/C21H20ClN7O.C13H9ClN4O2.CH4/c1-12-5-19(23)27-13(2)17(12)9-25-21(30)20-26-11-29(28-20)10-14-3-4-18-15(6-14)7-16(22)8-24-18;14-10-4-9-3-8(1-2-11(9)15-5-10)6-18-7-16-12(17-18)13(19)20;/h3-8,11H,9-10H2,1-2H3,(H2,23,27)(H,25,30);1-5,7H,6H2,(H,19,20);1H4
InChIKeyGUSUSVNBOSLNAD-UHFFFAOYSA-N
XLogP5.91
TPSA192.51 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.63
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane with MolForge

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Related Compounds

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CID 132272533
US10071079, Example 261
CID 132272143
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US10301284, Example 98
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US10301284, Example 99
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US10301284, Example 101
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US10301284, Example 100
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US10301284, Example 20
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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane (CID 158372102) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane is C.Cc1cc(N)nc(C)c1CNC(=O)c1ncn(Cc2ccc3ncc(Cl)cc3c2)n1.O=C(O)c1ncn(Cc2ccc3ncc(Cl)cc3c2)n1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane?
The InChIKey is GUSUSVNBOSLNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O.C13H9ClN4O2.CH4/c1-12-5-19(23)27-13(2)17(12)9-25-21(30)20-26-11-29(28-20)10-14-3-4-18-15(6-14)7-16(22)8-24-18;14-10-4-9-3-8(1-2-11(9)15-5-10)6-18-7-16-12(17-18)13(19)20;/h3-8,11H,9-10H2,1-2H3,(H2,23,27)(H,25,30);1-5,7H,6H2,(H,19,20);1H4.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane has a molecular weight of 726.63 g/mol, XLogP of 5.91, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide;1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxylic acid;methane is sourced from PubChem (CID 158372102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).