2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide

C17H30N4OS — CID 99626054

IUPAC2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCC(C)n1c(CCNC(=O)C[C@H]2CCCCC2(C)C)n[nH]c1=S
InChIInChI=1S/C17H30N4OS/c1-12(2)21-14(19-20-16(21)23)8-10-18-15(22)11-13-7-5-6-9-17(13,3)4/h12-13H,5-11H2,1-4H3,(H,18,22)(H,20,23)/t13-/m1/s1
InChIKeySXJMMQZFQYNTNB-CYBMUJFWSA-N
MW338.52 g/mol
LogP3.79
Rot. Bonds6

About 2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide

2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide (PubChem CID 99626054) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is 2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
PubChem CID99626054
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC Name2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
SMILESCC(C)n1c(CCNC(=O)C[C@H]2CCCCC2(C)C)n[nH]c1=S
InChIInChI=1S/C17H30N4OS/c1-12(2)21-14(19-20-16(21)23)8-10-18-15(22)11-13-7-5-6-9-17(13,3)4/h12-13H,5-11H2,1-4H3,(H,18,22)(H,20,23)/t13-/m1/s1
InChIKeySXJMMQZFQYNTNB-CYBMUJFWSA-N
XLogP3.79
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide (CID 99626054) is 2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide is CC(C)n1c(CCNC(=O)C[C@H]2CCCCC2(C)C)n[nH]c1=S.
What is the InChIKey of 2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
The InChIKey is SXJMMQZFQYNTNB-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H30N4OS/c1-12(2)21-14(19-20-16(21)23)8-10-18-15(22)11-13-7-5-6-9-17(13,3)4/h12-13H,5-11H2,1-4H3,(H,18,22)(H,20,23)/t13-/m1/s1.
What are the key properties of 2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide?
2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide has a molecular weight of 338.52 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2,2-dimethylcyclohexyl]-N-[2-(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 99626054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).