1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide

C14H16ClFN4O2 — CID 84596860

IUPAC1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide
SMILESCC(CCO)CNC(=O)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C14H16ClFN4O2/c1-9(5-6-21)7-17-14(22)11-8-20(19-18-11)12-4-2-3-10(15)13(12)16/h2-4,8-9,21H,5-7H2,1H3,(H,17,22)
InChIKeyHMHDVVYGTDAPBT-UHFFFAOYSA-N
MW326.76 g/mol
LogP1.81
Rot. Bonds6

About 1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide

1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide (PubChem CID 84596860) has the molecular formula C14H16ClFN4O2 and a molecular weight of 326.76 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide
PubChem CID84596860
Molecular FormulaC14H16ClFN4O2
Molecular Weight326.76 g/mol
Exact Mass326.09
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide
SMILESCC(CCO)CNC(=O)c1cn(-c2cccc(Cl)c2F)nn1
InChIInChI=1S/C14H16ClFN4O2/c1-9(5-6-21)7-17-14(22)11-8-20(19-18-11)12-4-2-3-10(15)13(12)16/h2-4,8-9,21H,5-7H2,1H3,(H,17,22)
InChIKeyHMHDVVYGTDAPBT-UHFFFAOYSA-N
XLogP1.81
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid
CID 120520901
2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119253058
4-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 120519463
1-(3-chloro-2-fluorophenyl)-N-[2-(hydroxymethyl)cyclopentyl]triazole-4-carboxamide
CID 75445547
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473329
1-(3-chloro-2-fluorophenyl)-N-(2-cyano-1-methoxypropan-2-yl)triazole-4-carboxamide
CID 84596470
[1-(3-chloro-2-fluorophenyl)triazol-4-yl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 84596516
3-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]thiolane-3-carboxylic acid
CID 120531493
4-chloro-3-fluoro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 103876642
1-(3-chloro-2-fluorophenyl)-N-(4-cyanooxan-4-yl)triazole-4-carboxamide
CID 75445447
1-(3-chloro-2-fluorophenyl)-N-(4-cyclopropyloxan-4-yl)triazole-4-carboxamide
CID 139005077
N-(3-chloro-2-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 30886939

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide (CID 84596860) is 1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide is CC(CCO)CNC(=O)c1cn(-c2cccc(Cl)c2F)nn1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide?
The InChIKey is HMHDVVYGTDAPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O2/c1-9(5-6-21)7-17-14(22)11-8-20(19-18-11)12-4-2-3-10(15)13(12)16/h2-4,8-9,21H,5-7H2,1H3,(H,17,22).
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide?
1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide has a molecular weight of 326.76 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide is sourced from PubChem (CID 84596860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).