2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C14H14N4O3 — CID 60934101

IUPAC2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C14H14N4O3/c19-13(11-5-12(11)14(20)21)17-10-3-1-2-9(4-10)6-18-8-15-7-16-18/h1-4,7-8,11-12H,5-6H2,(H,17,19)(H,20,21)
InChIKeyZEHZIPSGNYZJFB-UHFFFAOYSA-N
MW286.29 g/mol
LogP0.99
Rot. Bonds5

About 2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 60934101) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID60934101
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)Nc1cccc(Cn2cncn2)c1
InChIInChI=1S/C14H14N4O3/c19-13(11-5-12(11)14(20)21)17-10-3-1-2-9(4-10)6-18-8-15-7-16-18/h1-4,7-8,11-12H,5-6H2,(H,17,19)(H,20,21)
InChIKeyZEHZIPSGNYZJFB-UHFFFAOYSA-N
XLogP0.99
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]cyclopent-2-ene-1-carboxamide
CID 79209719
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119852249
(2R,3S)-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]morpholine-3-carboxamide
CID 120939329
N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]piperidine-2-carboxamide
CID 60944276
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 120939332
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
1-propan-2-yl-3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 47307477
2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 107904129
2-[[3-(diethylaminomethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60941731
2-amino-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide;dihydrochloride
CID 119852264
cis-(1S,2R)-2-[[3-(methoxymethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 93366056
trans-(1R,2R)-2-[[3-[(1,1-dioxo-1,2-thiazolidin-2-yl)methyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 154842557

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 60934101) is 2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)Nc1cccc(Cn2cncn2)c1.
What is the InChIKey of 2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZEHZIPSGNYZJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-13(11-5-12(11)14(20)21)17-10-3-1-2-9(4-10)6-18-8-15-7-16-18/h1-4,7-8,11-12H,5-6H2,(H,17,19)(H,20,21).
What are the key properties of 2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 286.29 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60934101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).