cis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

C14H21F3N4OS — CID 95933392

IUPACcis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCc1n[nH]c(=S)n1CCNC(=O)[C@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C14H21F3N4OS/c1-2-11-19-20-13(23)21(11)8-7-18-12(22)9-5-3-4-6-10(9)14(15,16)17/h9-10H,2-8H2,1H3,(H,18,22)(H,20,23)/t9-,10+/m0/s1
InChIKeyJBKQPBQXCPWDAS-VHSXEESVSA-N
MW350.41 g/mol
LogP2.99
Rot. Bonds5

About cis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

cis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 95933392) has the molecular formula C14H21F3N4OS and a molecular weight of 350.41 g/mol. Its IUPAC name is cis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID95933392
Molecular FormulaC14H21F3N4OS
Molecular Weight350.41 g/mol
Exact Mass350.14
IUPAC Namecis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCCc1n[nH]c(=S)n1CCNC(=O)[C@H]1CCCC[C@H]1C(F)(F)F
InChIInChI=1S/C14H21F3N4OS/c1-2-11-19-20-13(23)21(11)8-7-18-12(22)9-5-3-4-6-10(9)14(15,16)17/h9-10H,2-8H2,1H3,(H,18,22)(H,20,23)/t9-,10+/m0/s1
InChIKeyJBKQPBQXCPWDAS-VHSXEESVSA-N
XLogP2.99
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.99
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 cis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 95933392) is cis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is CCc1n[nH]c(=S)n1CCNC(=O)[C@H]1CCCC[C@H]1C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is JBKQPBQXCPWDAS-VHSXEESVSA-N. The full InChI is InChI=1S/C14H21F3N4OS/c1-2-11-19-20-13(23)21(11)8-7-18-12(22)9-5-3-4-6-10(9)14(15,16)17/h9-10H,2-8H2,1H3,(H,18,22)(H,20,23)/t9-,10+/m0/s1.
What are the key properties of cis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
cis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 350.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[2-(3-ethyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 95933392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).