cis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid

C9H12N4O3 — CID 95391108

IUPACcis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2ncn[nH]2)[C@@H]1C(=O)O
InChIInChI=1S/C9H12N4O3/c1-9(2)4(5(9)7(15)16)6(14)12-8-10-3-11-13-8/h3-5H,1-2H3,(H,15,16)(H2,10,11,12,13,14)/t4-,5+/m0/s1
InChIKeyFZACHVZZTAFZDD-CRCLSJGQSA-N
MW224.22 g/mol
LogP0.10
Rot. Bonds3

About cis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 95391108) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID95391108
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2ncn[nH]2)[C@@H]1C(=O)O
InChIInChI=1S/C9H12N4O3/c1-9(2)4(5(9)7(15)16)6(14)12-8-10-3-11-13-8/h3-5H,1-2H3,(H,15,16)(H2,10,11,12,13,14)/t4-,5+/m0/s1
InChIKeyFZACHVZZTAFZDD-CRCLSJGQSA-N
XLogP0.10
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid (CID 95391108) is cis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)Nc2ncn[nH]2)[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is FZACHVZZTAFZDD-CRCLSJGQSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-9(2)4(5(9)7(15)16)6(14)12-8-10-3-11-13-8/h3-5H,1-2H3,(H,15,16)(H2,10,11,12,13,14)/t4-,5+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-(1H-1,2,4-triazol-5-ylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 95391108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).