2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid

C15H16N4O3 — CID 56762489

IUPAC2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C15H16N4O3/c1-15(2)9(10(15)13(21)22)12(20)17-14-16-11(18-19-14)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3,(H,21,22)(H2,16,17,18,19,20)
InChIKeyHCZIXSADBLNRLE-UHFFFAOYSA-N
MW300.32 g/mol
LogP1.77
Rot. Bonds4

About 2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 56762489) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID56762489
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)C1C(=O)Nc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C15H16N4O3/c1-15(2)9(10(15)13(21)22)12(20)17-14-16-11(18-19-14)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3,(H,21,22)(H2,16,17,18,19,20)
InChIKeyHCZIXSADBLNRLE-UHFFFAOYSA-N
XLogP1.77
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762316
cis-(1R,3S)-2,2-dimethyl-3-[[4-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95390981
cis-(1R,3S)-2,2-dimethyl-3-[[4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391750
2,2-dimethyl-3-[[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 56762102
1-ethyl-3-(5-phenyl-1H-1,2,4-triazol-3-yl)urea
CID 4885272
N-[5-[4-(3-acetamido-1H-1,2,4-triazol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 44615693
N-(5-phenyl-1H-1,2,4-triazol-3-yl)hydroxylamine
CID 50915409
N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-indene-2-carboxamide
CID 166581405
3-[(2-bromophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64834804
2-(4-bromophenyl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide
CID 17414942
N-(2,2-dimethylpropyl)-5-phenyl-1H-1,2,4-triazol-3-amine
CID 20786175
trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95859109

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 56762489) is 2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)C1C(=O)Nc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of 2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is HCZIXSADBLNRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-15(2)9(10(15)13(21)22)12(20)17-14-16-11(18-19-14)8-6-4-3-5-7-8/h3-7,9-10H,1-2H3,(H,21,22)(H2,16,17,18,19,20).
What are the key properties of 2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(5-phenyl-1H-1,2,4-triazol-3-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 56762489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).