(2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C13H22N4OS — CID 7866755

IUPAC(2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)Sc1nncn1C
InChIInChI=1S/C13H22N4OS/c1-9-6-4-5-7-11(9)15-12(18)10(2)19-13-16-14-8-17(13)3/h8-11H,4-7H2,1-3H3,(H,15,18)/t9-,10-,11-/m1/s1
InChIKeyOMYVNEQOTFOWSY-GMTAPVOTSA-N
MW282.41 g/mol
LogP1.99
Rot. Bonds4

About (2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7866755) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is (2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7866755
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC Name(2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)Sc1nncn1C
InChIInChI=1S/C13H22N4OS/c1-9-6-4-5-7-11(9)15-12(18)10(2)19-13-16-14-8-17(13)3/h8-11H,4-7H2,1-3H3,(H,15,18)/t9-,10-,11-/m1/s1
InChIKeyOMYVNEQOTFOWSY-GMTAPVOTSA-N
XLogP1.99
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7866755) is (2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](C)Sc1nncn1C.
What is the InChIKey of (2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is OMYVNEQOTFOWSY-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-9-6-4-5-7-11(9)15-12(18)10(2)19-13-16-14-8-17(13)3/h8-11H,4-7H2,1-3H3,(H,15,18)/t9-,10-,11-/m1/s1.
What are the key properties of (2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 282.41 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2R)-2-methylcyclohexyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7866755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).