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

C13H15N5O3 — CID 81313361

IUPAC2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNC(=O)NCc1ncn[nH]1
InChIInChI=1S/C13H15N5O3/c19-12(20)5-9-3-1-2-4-10(9)6-14-13(21)15-7-11-16-8-17-18-11/h1-4,8H,5-7H2,(H,19,20)(H2,14,15,21)(H,16,17,18)
InChIKeySAZHAYGXUNIXEB-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.43
Rot. Bonds6

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

2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid (PubChem CID 81313361) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
PubChem CID81313361
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1CNC(=O)NCc1ncn[nH]1
InChIInChI=1S/C13H15N5O3/c19-12(20)5-9-3-1-2-4-10(9)6-14-13(21)15-7-11-16-8-17-18-11/h1-4,8H,5-7H2,(H,19,20)(H2,14,15,21)(H,16,17,18)
InChIKeySAZHAYGXUNIXEB-UHFFFAOYSA-N
XLogP0.43
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64523538
2-phenoxy-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 55021450
3-[2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)ethoxy]propanoic acid
CID 112739316
2-methyl-6-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523340
(2R)-2-(2-chlorophenyl)-2-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)acetic acid
CID 107316081
2-ethyl-2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]butanoic acid
CID 113308788
4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)pentanoic acid
CID 64525497
2-[2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]phenyl]acetic acid
CID 83113961
6-oxo-6-(1H-1,2,4-triazol-5-ylmethylamino)hexanoic acid
CID 60978215
1-(4-aminophenyl)-3-(1H-1,2,4-triazol-5-ylmethyl)urea
CID 64531181
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 2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid (CID 81313361) is 2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid is O=C(O)Cc1ccccc1CNC(=O)NCc1ncn[nH]1.
What is the InChIKey of 2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid?
The InChIKey is SAZHAYGXUNIXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c19-12(20)5-9-3-1-2-4-10(9)6-14-13(21)15-7-11-16-8-17-18-11/h1-4,8H,5-7H2,(H,19,20)(H2,14,15,21)(H,16,17,18).
What are the key properties of 2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid?
2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid has a molecular weight of 289.30 g/mol, XLogP of 0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 81313361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).