cis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid

C12H18N4O3 — CID 45484635

IUPACcis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)nn1C
InChIInChI=1S/C12H18N4O3/c1-7-13-12(15-16(7)2)14-10(17)8-5-3-4-6-9(8)11(18)19/h8-9H,3-6H2,1-2H3,(H,18,19)(H,14,15,17)/t8-,9+/m0/s1
InChIKeyZVMDRPIBTAHPOF-DTWKUNHWSA-N
MW266.30 g/mol
LogP0.95
Rot. Bonds3

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

cis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 45484635) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID45484635
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Namecis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCc1nc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)nn1C
InChIInChI=1S/C12H18N4O3/c1-7-13-12(15-16(7)2)14-10(17)8-5-3-4-6-9(8)11(18)19/h8-9H,3-6H2,1-2H3,(H,18,19)(H,14,15,17)/t8-,9+/m0/s1
InChIKeyZVMDRPIBTAHPOF-DTWKUNHWSA-N
XLogP0.95
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 54895747
2-(5-Tert-butyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 55111654
2-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60941479
2-(2,5-Dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 62696651
2-(2-Methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 62697389
2-(5-Ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 62720335
2-(5-Cyclopropyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 62720546
2-[2-Methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
CID 62721995
2-(2-Methyl-5-propan-2-yl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 62722510
2-(5-Cyclopentyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 62722722
2-(2-Methyl-5-propyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 62722865
2-(5-Cyclohexyl-2-methyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid
CID 62723062

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 45484635) is cis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is Cc1nc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)nn1C.
What is the InChIKey of cis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZVMDRPIBTAHPOF-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-7-13-12(15-16(7)2)14-10(17)8-5-3-4-6-9(8)11(18)19/h8-9H,3-6H2,1-2H3,(H,18,19)(H,14,15,17)/t8-,9+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(1,5-dimethyl-1,2,4-triazol-3-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 45484635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).