2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid

C10H13N7O3 — CID 80689290

IUPAC2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
SMILESCn1cnc(CCNC(=O)c2cn(CC(=O)O)nn2)n1
InChIInChI=1S/C10H13N7O3/c1-16-6-12-8(14-16)2-3-11-10(20)7-4-17(15-13-7)5-9(18)19/h4,6H,2-3,5H2,1H3,(H,11,20)(H,18,19)
InChIKeyFFIZRUIZCOAPDT-UHFFFAOYSA-N
MW279.26 g/mol
LogP-1.54
Rot. Bonds6

About 2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid

2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid (PubChem CID 80689290) has the molecular formula C10H13N7O3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
PubChem CID80689290
Molecular FormulaC10H13N7O3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid
SMILESCn1cnc(CCNC(=O)c2cn(CC(=O)O)nn2)n1
InChIInChI=1S/C10H13N7O3/c1-16-6-12-8(14-16)2-3-11-10(20)7-4-17(15-13-7)5-9(18)19/h4,6H,2-3,5H2,1H3,(H,11,20)(H,18,19)
InChIKeyFFIZRUIZCOAPDT-UHFFFAOYSA-N
XLogP-1.54
TPSA127.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 79756022
2-[4-(2-ethoxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288954
2-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyrrol-1-yl]acetic acid
CID 80689527
6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 80688805
2-[4-[2-(4-chloro-3-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 167961993
2-[4-(2-thiomorpholin-4-ylethylcarbamoyl)triazol-1-yl]acetic acid
CID 106326770
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-[2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570161
3-[methyl-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]propanoic acid
CID 80689159
2-[4-(2-cyclohexylethylcarbamoyl)triazol-1-yl]acetic acid
CID 66290825
2-[4-(2H-tetrazol-5-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288972

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid (CID 80689290) is 2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid is Cn1cnc(CCNC(=O)c2cn(CC(=O)O)nn2)n1.
What is the InChIKey of 2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid?
The InChIKey is FFIZRUIZCOAPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O3/c1-16-6-12-8(14-16)2-3-11-10(20)7-4-17(15-13-7)5-9(18)19/h4,6H,2-3,5H2,1H3,(H,11,20)(H,18,19).
What are the key properties of 2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid?
2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid has a molecular weight of 279.26 g/mol, XLogP of -1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 80689290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).