cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C15H16N4O3 — CID 95392149

IUPACcis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc(-n2cnnc2)c1
InChIInChI=1S/C15H16N4O3/c1-15(2)11(12(15)14(21)22)13(20)18-9-4-3-5-10(6-9)19-7-16-17-8-19/h3-8,11-12H,1-2H3,(H,18,20)(H,21,22)/t11-,12+/m1/s1
InChIKeyBWYKPZFFJZEABP-NEPJUHHUSA-N
MW300.32 g/mol
LogP1.56
Rot. Bonds4

About cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 95392149) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID95392149
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc(-n2cnnc2)c1
InChIInChI=1S/C15H16N4O3/c1-15(2)11(12(15)14(21)22)13(20)18-9-4-3-5-10(6-9)19-7-16-17-8-19/h3-8,11-12H,1-2H3,(H,18,20)(H,21,22)/t11-,12+/m1/s1
InChIKeyBWYKPZFFJZEABP-NEPJUHHUSA-N
XLogP1.56
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[(3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368437
cis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122066619
cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95388658
cis-(1S,3R)-3-[[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065292
cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122082889
trans-(1S,3S)-3-[[3-[2-(dimethylamino)-2-oxoethyl]phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391295
cis-(1R,3S)-3-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065453
trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391491
4-amino-N-[3-(1,2,4-triazol-4-yl)phenyl]oxolane-3-carboxamide
CID 66240428
trans-(1R,3R)-3-[[3-(carboxymethoxy)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390965
cis-(1R,3S)-3-[(3,4-dimethylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091670
3-[(3-bromo-4-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836206

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 95392149) is cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)Nc1cccc(-n2cnnc2)c1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is BWYKPZFFJZEABP-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-15(2)11(12(15)14(21)22)13(20)18-9-4-3-5-10(6-9)19-7-16-17-8-19/h3-8,11-12H,1-2H3,(H,18,20)(H,21,22)/t11-,12+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 300.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95392149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).