2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid

C14H15ClN4O3 — CID 167961993

IUPAC2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
SMILESCc1cc(CCNC(=O)c2cn(CC(=O)O)nn2)ccc1Cl
InChIInChI=1S/C14H15ClN4O3/c1-9-6-10(2-3-11(9)15)4-5-16-14(22)12-7-19(18-17-12)8-13(20)21/h2-3,6-7H,4-5,8H2,1H3,(H,16,22)(H,20,21)
InChIKeyWUJDCGQNUKPAHI-UHFFFAOYSA-N
MW322.75 g/mol
LogP1.30
Rot. Bonds6

About 2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid

2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid (PubChem CID 167961993) has the molecular formula C14H15ClN4O3 and a molecular weight of 322.75 g/mol. Its IUPAC name is 2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
PubChem CID167961993
Molecular FormulaC14H15ClN4O3
Molecular Weight322.75 g/mol
Exact Mass322.08
IUPAC Name2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
SMILESCc1cc(CCNC(=O)c2cn(CC(=O)O)nn2)ccc1Cl
InChIInChI=1S/C14H15ClN4O3/c1-9-6-10(2-3-11(9)15)4-5-16-14(22)12-7-19(18-17-12)8-13(20)21/h2-3,6-7H,4-5,8H2,1H3,(H,16,22)(H,20,21)
InChIKeyWUJDCGQNUKPAHI-UHFFFAOYSA-N
XLogP1.30
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 79756022
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289358
2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 80689290
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66287910
2-[4-[(3-methyl-1,2-oxazol-5-yl)carbamoyl]triazol-1-yl]acetic acid
CID 66289567
2-[4-(2-ethoxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288954
2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288769
2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66290029
2-[4-[(2-chlorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66290398
2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid
CID 82944582
2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 106240403
2-[4-[(5-chloro-2-fluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288119

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid (CID 167961993) is 2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid is Cc1cc(CCNC(=O)c2cn(CC(=O)O)nn2)ccc1Cl.
What is the InChIKey of 2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid?
The InChIKey is WUJDCGQNUKPAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O3/c1-9-6-10(2-3-11(9)15)4-5-16-14(22)12-7-19(18-17-12)8-13(20)21/h2-3,6-7H,4-5,8H2,1H3,(H,16,22)(H,20,21).
What are the key properties of 2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid?
2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid has a molecular weight of 322.75 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 167961993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).