2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid

C9H10N6O3 — CID 66289594

IUPAC2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCc2cn[nH]c2)nn1
InChIInChI=1S/C9H10N6O3/c16-8(17)5-15-4-7(13-14-15)9(18)10-1-6-2-11-12-3-6/h2-4H,1,5H2,(H,10,18)(H,11,12)(H,16,17)
InChIKeyIYZRVMJWYNMLQA-UHFFFAOYSA-N
MW250.22 g/mol
LogP-0.98
Rot. Bonds5

About 2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid

2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid (PubChem CID 66289594) has the molecular formula C9H10N6O3 and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid
PubChem CID66289594
Molecular FormulaC9H10N6O3
Molecular Weight250.22 g/mol
Exact Mass250.08
IUPAC Name2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid
SMILESO=C(O)Cn1cc(C(=O)NCc2cn[nH]c2)nn1
InChIInChI=1S/C9H10N6O3/c16-8(17)5-15-4-7(13-14-15)9(18)10-1-6-2-11-12-3-6/h2-4H,1,5H2,(H,10,18)(H,11,12)(H,16,17)
InChIKeyIYZRVMJWYNMLQA-UHFFFAOYSA-N
XLogP-0.98
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289613
2-[4-[(6-methoxy-3-pyridinyl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66290431
2-[4-(2H-tetrazol-5-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288972
2-[4-[(3-fluorophenyl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66288334
2-[4-(thiophen-2-ylmethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288328
2-[4-(2-ethoxyethylcarbamoyl)triazol-1-yl]acetic acid
CID 66288954
2-[4-[(5-ethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 106005740
2-[4-[2-(2-amino-2-oxoethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 106240403
2-[4-[(4,5-dimethylthiophen-2-yl)methylcarbamoyl]triazol-1-yl]acetic acid
CID 66290029
N-(1H-pyrazol-4-ylmethyl)thiadiazole-4-carboxamide
CID 65215949
2-[4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 66288366
2-[4-(3-propoxypropylcarbamoyl)triazol-1-yl]acetic acid
CID 82944582

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid (CID 66289594) is 2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid is O=C(O)Cn1cc(C(=O)NCc2cn[nH]c2)nn1.
What is the InChIKey of 2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid?
The InChIKey is IYZRVMJWYNMLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O3/c16-8(17)5-15-4-7(13-14-15)9(18)10-1-6-2-11-12-3-6/h2-4H,1,5H2,(H,10,18)(H,11,12)(H,16,17).
What are the key properties of 2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid?
2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid has a molecular weight of 250.22 g/mol, XLogP of -0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-pyrazol-4-ylmethylcarbamoyl)triazol-1-yl]acetic acid is sourced from PubChem (CID 66289594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).