1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide

C21H18ClN5O — CID 56890515

IUPAC1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide
SMILESCN(Cc1ccnc2ccccc12)C(=O)c1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C21H18ClN5O/c1-26(13-16-10-11-23-19-5-3-2-4-18(16)19)21(28)20-14-27(25-24-20)12-15-6-8-17(22)9-7-15/h2-11,14H,12-13H2,1H3
InChIKeyBXIJEFKASBXSRP-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.80
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide

1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 56890515) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide
PubChem CID56890515
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide
SMILESCN(Cc1ccnc2ccccc12)C(=O)c1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C21H18ClN5O/c1-26(13-16-10-11-23-19-5-3-2-4-18(16)19)21(28)20-14-27(25-24-20)12-15-6-8-17(22)9-7-15/h2-11,14H,12-13H2,1H3
InChIKeyBXIJEFKASBXSRP-UHFFFAOYSA-N
XLogP3.80
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

CID 2823699
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CID 1459737
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CID 1459794
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CID 44392670
CID 44392670
CID 44392686
CID 44392686
CID 44392716
CID 44392716
CID 45271951
CID 45271951
CID 56659585
CID 56659585
CID 56666998
CID 56666998
CID 56680564
CID 56680564
CID 56683903
CID 56683903
CID 90655811
CID 90655811

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide (CID 56890515) is 1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide is CN(Cc1ccnc2ccccc12)C(=O)c1cn(Cc2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide?
The InChIKey is BXIJEFKASBXSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-26(13-16-10-11-23-19-5-3-2-4-18(16)19)21(28)20-14-27(25-24-20)12-15-6-8-17(22)9-7-15/h2-11,14H,12-13H2,1H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide?
1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-N-methyl-N-(quinolin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 56890515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).