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

C13H22N4OS — CID 6467666

IUPACN-cycloheptyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC2CCCCCC2)n1C
InChIInChI=1S/C13H22N4OS/c1-10-15-16-13(17(10)2)19-9-12(18)14-11-7-5-3-4-6-8-11/h11H,3-9H2,1-2H3,(H,14,18)
InChIKeyCBXRLVWOXJQDMP-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.05
Rot. Bonds4

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

N-cycloheptyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 6467666) has the molecular formula C13H22N4OS and a molecular weight of 282.41 g/mol. Its IUPAC name is N-cycloheptyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-cycloheptyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID6467666
Molecular FormulaC13H22N4OS
Molecular Weight282.41 g/mol
Exact Mass282.15
IUPAC NameN-cycloheptyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1nnc(SCC(=O)NC2CCCCCC2)n1C
InChIInChI=1S/C13H22N4OS/c1-10-15-16-13(17(10)2)19-9-12(18)14-11-7-5-3-4-6-8-11/h11H,3-9H2,1-2H3,(H,14,18)
InChIKeyCBXRLVWOXJQDMP-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-cycloheptyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 6467666) is N-cycloheptyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-cycloheptyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-cycloheptyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1nnc(SCC(=O)NC2CCCCCC2)n1C.
What is the InChIKey of N-cycloheptyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is CBXRLVWOXJQDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS/c1-10-15-16-13(17(10)2)19-9-12(18)14-11-7-5-3-4-6-8-11/h11H,3-9H2,1-2H3,(H,14,18).
What are the key properties of N-cycloheptyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-cycloheptyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 282.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6467666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).