2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid

C16H19ClN4O3 — CID 119253058

IUPAC2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)c1cn(-c2ccccc2Cl)nn1)C(=O)O
InChIInChI=1S/C16H19ClN4O3/c1-10(2)7-11(16(23)24)8-18-15(22)13-9-21(20-19-13)14-6-4-3-5-12(14)17/h3-6,9-11H,7-8H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyMGGMKNJTLAUJID-UHFFFAOYSA-N
MW350.81 g/mol
LogP2.40
Rot. Bonds7

About 2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid

2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid (PubChem CID 119253058) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is 2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
PubChem CID119253058
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Name2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNC(=O)c1cn(-c2ccccc2Cl)nn1)C(=O)O
InChIInChI=1S/C16H19ClN4O3/c1-10(2)7-11(16(23)24)8-18-15(22)13-9-21(20-19-13)14-6-4-3-5-12(14)17/h3-6,9-11H,7-8H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyMGGMKNJTLAUJID-UHFFFAOYSA-N
XLogP2.40
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-2-fluorophenyl)-N-(4-hydroxy-2-methylbutyl)triazole-4-carboxamide
CID 84596860
2-[[[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid
CID 119253710
1-(2-chlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)triazole-4-carboxamide
CID 51100042
(2S)-2-[[(5-chloropyridine-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 124517125
3-[2-[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]ethyl]benzoic acid
CID 167860031
4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid
CID 119188578
2-[[(5-carbamoylpyridine-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 119253750
4-[[1-(2-chlorophenyl)triazole-4-carbonyl]-methylamino]butanoic acid
CID 119172878
2-[[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]amino]-3-methylpentanoic acid
CID 120520901
2-[[(5-tert-butylpyridine-2-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 122108015
4-methyl-2-[[[4-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252819
1-(2-chlorophenyl)-N'-(3-fluorophenyl)triazole-4-carbohydrazide
CID 141406259

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid (CID 119253058) is 2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid is CC(C)CC(CNC(=O)c1cn(-c2ccccc2Cl)nn1)C(=O)O.
What is the InChIKey of 2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid?
The InChIKey is MGGMKNJTLAUJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-10(2)7-11(16(23)24)8-18-15(22)13-9-21(20-19-13)14-6-4-3-5-12(14)17/h3-6,9-11H,7-8H2,1-2H3,(H,18,22)(H,23,24).
What are the key properties of 2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid?
2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid has a molecular weight of 350.81 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2-chlorophenyl)triazole-4-carbonyl]amino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 119253058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).