2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid

C12H13N5O3 — CID 64523538

IUPAC2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C12H13N5O3/c18-11(19)5-8-1-3-9(4-2-8)16-12(20)13-6-10-14-7-15-17-10/h1-4,7H,5-6H2,(H,18,19)(H2,13,16,20)(H,14,15,17)
InChIKeyWANKABKNXNMUJJ-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.75
Rot. Bonds5

About 2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid

2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid (PubChem CID 64523538) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid
PubChem CID64523538
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)NCc2ncn[nH]2)cc1
InChIInChI=1S/C12H13N5O3/c18-11(19)5-8-1-3-9(4-2-8)16-12(20)13-6-10-14-7-15-17-10/h1-4,7H,5-6H2,(H,18,19)(H2,13,16,20)(H,14,15,17)
InChIKeyWANKABKNXNMUJJ-UHFFFAOYSA-N
XLogP0.75
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(aminomethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64529601
1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64531181
2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64524531
2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81313361
2-(4-hydroxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54883244
1-(3-acetylphenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 61345461
2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid
CID 108899454
4-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 64525294
4-[3-(1H-1,2,4-triazol-5-yl)propylcarbamoylamino]benzoic acid
CID 64532180
2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid
CID 63293690
1-[3-(1-aminoethyl)phenyl]-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64524162
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid?
The IUPAC name of 2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid (CID 64523538) is 2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)NCc2ncn[nH]2)cc1.
What is the InChIKey of 2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid?
The InChIKey is WANKABKNXNMUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c18-11(19)5-8-1-3-9(4-2-8)16-12(20)13-6-10-14-7-15-17-10/h1-4,7H,5-6H2,(H,18,19)(H2,13,16,20)(H,14,15,17).
What are the key properties of 2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid?
2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid has a molecular weight of 275.27 g/mol, XLogP of 0.75, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid is sourced from PubChem (CID 64523538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).