(2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid

C12H12ClN5O3 — CID 107316081

IUPAC(2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid
SMILESO=C(NCc1ncn[nH]1)N[C@@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C12H12ClN5O3/c13-8-4-2-1-3-7(8)10(11(19)20)17-12(21)14-5-9-15-6-16-18-9/h1-4,6,10H,5H2,(H,19,20)(H2,14,17,21)(H,15,16,18)/t10-/m1/s1
InChIKeyGIWQRLZEFUKXBM-SNVBAGLBSA-N
MW309.71 g/mol
LogP1.08
Rot. Bonds5

About (2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid

(2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid (PubChem CID 107316081) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is (2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid.

Molecular Properties

Compound Name(2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid
PubChem CID107316081
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC Name(2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid
SMILESO=C(NCc1ncn[nH]1)N[C@@H](C(=O)O)c1ccccc1Cl
InChIInChI=1S/C12H12ClN5O3/c13-8-4-2-1-3-7(8)10(11(19)20)17-12(21)14-5-9-15-6-16-18-9/h1-4,6,10H,5H2,(H,19,20)(H2,14,17,21)(H,15,16,18)/t10-/m1/s1
InChIKeyGIWQRLZEFUKXBM-SNVBAGLBSA-N
XLogP1.08
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-chlorophenyl)-2-(1,2-oxazol-3-ylmethylcarbamoylamino)acetic acid
CID 107316096
(2R)-2-(2-chlorophenyl)-2-(2,2,2-trifluoroethylcarbamoylamino)acetic acid
CID 107314887
(2R)-3,3-dimethyl-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 113353242
4-hydroxy-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)butanoic acid
CID 64525907
2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81313361
(2R)-2-(2-chlorophenyl)-2-(2-cyclopropylethylcarbamoylamino)acetic acid
CID 107316086
4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid
CID 64525497
(2R)-2-(2-chlorophenyl)-2-(3-methylsulfinylpropylcarbamoylamino)acetic acid
CID 107316149
(2R)-2-(2-chlorophenyl)-2-(4-methoxybutylcarbamoylamino)acetic acid
CID 107316037
(2R)-2-(2-chlorophenyl)-2-(cyclopentylcarbamoylamino)acetic acid
CID 107314892
4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523735
4-chloro-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64524113

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid?
The IUPAC name of (2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid (CID 107316081) is (2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid.
What is the SMILES notation for (2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid?
The canonical SMILES for (2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid is O=C(NCc1ncn[nH]1)N[C@@H](C(=O)O)c1ccccc1Cl.
What is the InChIKey of (2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid?
The InChIKey is GIWQRLZEFUKXBM-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c13-8-4-2-1-3-7(8)10(11(19)20)17-12(21)14-5-9-15-6-16-18-9/h1-4,6,10H,5H2,(H,19,20)(H2,14,17,21)(H,15,16,18)/t10-/m1/s1.
What are the key properties of (2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid?
(2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid has a molecular weight of 309.71 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid is sourced from PubChem (CID 107316081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).