1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide

C16H22ClN5O3S — CID 55955481

IUPAC1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide
SMILESCCN(CCCNC(=O)c1nnn(-c2cccc(Cl)c2)c1C)S(C)(=O)=O
InChIInChI=1S/C16H22ClN5O3S/c1-4-21(26(3,24)25)10-6-9-18-16(23)15-12(2)22(20-19-15)14-8-5-7-13(17)11-14/h5,7-8,11H,4,6,9-10H2,1-3H3,(H,18,23)
InChIKeyVJKVOTGDVOACFL-UHFFFAOYSA-N
MW399.90 g/mol
LogP1.63
Rot. Bonds8

About 1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide

1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide (PubChem CID 55955481) has the molecular formula C16H22ClN5O3S and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide
PubChem CID55955481
Molecular FormulaC16H22ClN5O3S
Molecular Weight399.90 g/mol
Exact Mass399.11
IUPAC Name1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide
SMILESCCN(CCCNC(=O)c1nnn(-c2cccc(Cl)c2)c1C)S(C)(=O)=O
InChIInChI=1S/C16H22ClN5O3S/c1-4-21(26(3,24)25)10-6-9-18-16(23)15-12(2)22(20-19-15)14-8-5-7-13(17)11-14/h5,7-8,11H,4,6,9-10H2,1-3H3,(H,18,23)
InChIKeyVJKVOTGDVOACFL-UHFFFAOYSA-N
XLogP1.63
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46858045
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
N-[2-(3-chlorophenyl)ethyl]-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 55874855
1-(3-chlorophenyl)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-5-methyltriazole-4-carboxamide
CID 86938702
1-(3-chlorophenyl)-N-[2-(2-methoxy-5-methylphenyl)ethyl]-5-methyltriazole-4-carboxamide
CID 55872076
N-[3-[ethyl(methylsulfonyl)amino]propyl]-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 52718659
1-(3-chlorophenyl)-5-methyl-N-(4-methylphenyl)triazole-4-carboxamide
CID 2137572
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide
CID 60552295
1-(3-chloro-4-methylphenyl)-N-[2-(diethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46858143
1-(3-chlorophenyl)-N-[2-(diethylamino)-2-thiophen-3-ylethyl]-5-methyltriazole-4-carboxamide
CID 55911178
6-chloro-N-[3-[ethyl(methylsulfonyl)amino]propyl]pyridazine-3-carboxamide
CID 61053648

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide (CID 55955481) is 1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide is CCN(CCCNC(=O)c1nnn(-c2cccc(Cl)c2)c1C)S(C)(=O)=O.
What is the InChIKey of 1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide?
The InChIKey is VJKVOTGDVOACFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN5O3S/c1-4-21(26(3,24)25)10-6-9-18-16(23)15-12(2)22(20-19-15)14-8-5-7-13(17)11-14/h5,7-8,11H,4,6,9-10H2,1-3H3,(H,18,23).
What are the key properties of 1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide?
1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide has a molecular weight of 399.90 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55955481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).