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

C16H18N4O3 — CID 122066619

IUPACcis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCn1cnc(-c2cccc(NC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)c2)n1
InChIInChI=1S/C16H18N4O3/c1-16(2)11(12(16)15(22)23)14(21)18-10-6-4-5-9(7-10)13-17-8-20(3)19-13/h4-8,11-12H,1-3H3,(H,18,21)(H,22,23)/t11-,12+/m0/s1
InChIKeyPSENORPEHRHRGR-NWDGAFQWSA-N
MW314.35 g/mol
LogP1.78
Rot. Bonds4

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

cis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122066619) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122066619
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCn1cnc(-c2cccc(NC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)c2)n1
InChIInChI=1S/C16H18N4O3/c1-16(2)11(12(16)15(22)23)14(21)18-10-6-4-5-9(7-10)13-17-8-20(3)19-13/h4-8,11-12H,1-3H3,(H,18,21)(H,22,23)/t11-,12+/m0/s1
InChIKeyPSENORPEHRHRGR-NWDGAFQWSA-N
XLogP1.78
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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)-2,2-dimethyl-3-[[3-(1,2,4-triazol-4-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95392149
3-[(3-hydroxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53368437
cis-(1S,3R)-3-[(3-cyanophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95388658
cis-(1S,3R)-2,2-dimethyl-3-[[3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 136887824
cis-(1R,3S)-3-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065453
cis-(1R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122082889
trans-(1R,3R)-3-[[3-(carboxymethoxy)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390965
2,2-dimethyl-3-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114124827
trans-(1R,3R)-2,2-dimethyl-3-[[3-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 95391491
(2R)-2-methyl-N-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]thiomorpholine-4-carboxamide
CID 99715599
1-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 86797527

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 122066619) is cis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is Cn1cnc(-c2cccc(NC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)c2)n1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is PSENORPEHRHRGR-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-16(2)11(12(16)15(22)23)14(21)18-10-6-4-5-9(7-10)13-17-8-20(3)19-13/h4-8,11-12H,1-3H3,(H,18,21)(H,22,23)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 314.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).