1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide

C14H17ClN4O2 — CID 111433492

IUPAC1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCC(C)O)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4O2/c1-9(20)7-8-16-14(21)13-17-10(2)19(18-13)12-5-3-11(15)4-6-12/h3-6,9,20H,7-8H2,1-2H3,(H,16,21)
InChIKeyLEMOYVIQWLTNCC-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.73
Rot. Bonds5

About 1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 111433492) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID111433492
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Name1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCCC(C)O)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4O2/c1-9(20)7-8-16-14(21)13-17-10(2)19(18-13)12-5-3-11(15)4-6-12/h3-6,9,20H,7-8H2,1-2H3,(H,16,21)
InChIKeyLEMOYVIQWLTNCC-UHFFFAOYSA-N
XLogP1.73
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-N-(2-hydroxypropyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 78856116
1-(4-chlorophenyl)-N-[2-(diethylamino)propyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78865661
1-(4-chlorophenyl)-N-[2-(2,6-difluorophenyl)ethyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78892564
1-(4-chlorophenyl)-5-methyl-N-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 24539442
1-(4-chlorophenyl)-5-methyl-N-prop-2-ynyl-1,2,4-triazole-3-carboxamide
CID 24542740
1-(4-chlorophenyl)-5-methyl-N-(3-morpholin-4-ylpropyl)-1,2,4-triazole-3-carboxamide
CID 78824722
1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide
CID 24552430
1-(4-chlorophenyl)-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 78879698
1-(4-chlorophenyl)-N-cyclopropyl-5-methyl-N-(3-methylbutyl)-1,2,4-triazole-3-carboxamide
CID 78873942
N-[4-(2-amino-2-oxoethyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 31859234
1-(4-chlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carboxamide
CID 24538480
methyl 2-[[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-propan-2-ylamino]acetate
CID 78884635

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 111433492) is 1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCCC(C)O)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is LEMOYVIQWLTNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-9(20)7-8-16-14(21)13-17-10(2)19(18-13)12-5-3-11(15)4-6-12/h3-6,9,20H,7-8H2,1-2H3,(H,16,21).
What are the key properties of 1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 308.77 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(3-hydroxybutyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 111433492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).