N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

C13H22N4OS — CID 2404227

IUPACN-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCc1nnc(SCC(=O)N(C)C2CCCCC2)n1C
InChIInChI=1S/C13H22N4OS/c1-10-14-15-13(16(10)2)19-9-12(18)17(3)11-7-5-4-6-8-11/h11H,4-9H2,1-3H3
InChIKeyZHUNVXJZWDASGP-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.01
Rot. Bonds4

About N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide

N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (PubChem CID 2404227) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
PubChem CID2404227
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC NameN-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
SMILESCc1nnc(SCC(=O)N(C)C2CCCCC2)n1C
InChIInChI=1S/C13H22N4OS/c1-10-14-15-13(16(10)2)19-9-12(18)17(3)11-7-5-4-6-8-11/h11H,4-9H2,1-3H3
InChIKeyZHUNVXJZWDASGP-UHFFFAOYSA-N
XLogP2.01
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The IUPAC name of N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide (CID 2404227) is N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The canonical SMILES for N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is Cc1nnc(SCC(=O)N(C)C2CCCCC2)n1C.
What is the InChIKey of N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
The InChIKey is ZHUNVXJZWDASGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-10-14-15-13(16(10)2)19-9-12(18)17(3)11-7-5-4-6-8-11/h11H,4-9H2,1-3H3.
What are the key properties of N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide?
N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide has a molecular weight of 282.41 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide is sourced from PubChem (CID 2404227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).