1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide

C14H18ClN5O — CID 46858045

IUPAC1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCN(C)C)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN5O/c1-10-13(14(21)16-7-8-19(2)3)17-18-20(10)12-6-4-5-11(15)9-12/h4-6,9H,7-8H2,1-3H3,(H,16,21)
InChIKeyBRDZJFJVGHKXBT-UHFFFAOYSA-N
MW307.79 g/mol
LogP1.52
Rot. Bonds5

About 1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide

1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide (PubChem CID 46858045) has the molecular formula C14H18ClN5O and a molecular weight of 307.79 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
PubChem CID46858045
Molecular FormulaC14H18ClN5O
Molecular Weight307.79 g/mol
Exact Mass307.12
IUPAC Name1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCN(C)C)nnn1-c1cccc(Cl)c1
InChIInChI=1S/C14H18ClN5O/c1-10-13(14(21)16-7-8-19(2)3)17-18-20(10)12-6-4-5-11(15)9-12/h4-6,9H,7-8H2,1-3H3,(H,16,21)
InChIKeyBRDZJFJVGHKXBT-UHFFFAOYSA-N
XLogP1.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide
CID 55955481
1-(3-chlorophenyl)-N-(3-ethoxypropyl)-5-methyltriazole-4-carboxamide
CID 46858042
1-(3-chlorophenyl)-N-(2-hydroxyethyl)-N,5-dimethyltriazole-4-carboxamide
CID 110900004
1-(5-chloro-2-methoxyphenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46857997
N-[2-(3-chlorophenyl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55874855
1-(3-chlorophenyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide
CID 55872076
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
1-(3-chloro-4-methylphenyl)-N-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 46858118
1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide
CID 55874451
1-(3-chloro-4-methylphenyl)-N-[2-(diethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46858143
1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide
CID 86938702
ethyl (2S)-2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]amino]-3-methylbutanoate
CID 97100019

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide (CID 46858045) is 1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCCN(C)C)nnn1-c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide?
The InChIKey is BRDZJFJVGHKXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5O/c1-10-13(14(21)16-7-8-19(2)3)17-18-20(10)12-6-4-5-11(15)9-12/h4-6,9H,7-8H2,1-3H3,(H,16,21).
What are the key properties of 1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide?
1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide has a molecular weight of 307.79 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 46858045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).