cis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H15ClN4O3 — CID 95391756

IUPACcis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2cc(Cl)ccc2-n2cncn2)[C@@H]1C(=O)O
InChIInChI=1S/C15H15ClN4O3/c1-15(2)11(12(15)14(22)23)13(21)19-9-5-8(16)3-4-10(9)20-7-17-6-18-20/h3-7,11-12H,1-2H3,(H,19,21)(H,22,23)/t11-,12+/m0/s1
InChIKeySJPJZEHNDHBJOB-NWDGAFQWSA-N
MW334.76 g/mol
LogP2.22
Rot. Bonds4

About cis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95391756) has the molecular formula C15H15ClN4O3 and a molecular weight of 334.76 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95391756
Molecular FormulaC15H15ClN4O3
Molecular Weight334.76 g/mol
Exact Mass334.08
IUPAC Namecis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2cc(Cl)ccc2-n2cncn2)[C@@H]1C(=O)O
InChIInChI=1S/C15H15ClN4O3/c1-15(2)11(12(15)14(22)23)13(21)19-9-5-8(16)3-4-10(9)20-7-17-6-18-20/h3-7,11-12H,1-2H3,(H,19,21)(H,22,23)/t11-,12+/m0/s1
InChIKeySJPJZEHNDHBJOB-NWDGAFQWSA-N
XLogP2.22
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95391756) is cis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)Nc2cc(Cl)ccc2-n2cncn2)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is SJPJZEHNDHBJOB-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H15ClN4O3/c1-15(2)11(12(15)14(22)23)13(21)19-9-5-8(16)3-4-10(9)20-7-17-6-18-20/h3-7,11-12H,1-2H3,(H,19,21)(H,22,23)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 334.76 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).