1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide

C11H19N5OS — CID 79635303

IUPAC1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide
SMILESCNC1(C(N)=O)CCCC(Sc2n[nH]c(C)n2)C1
InChIInChI=1S/C11H19N5OS/c1-7-14-10(16-15-7)18-8-4-3-5-11(6-8,13-2)9(12)17/h8,13H,3-6H2,1-2H3,(H2,12,17)(H,14,15,16)
InChIKeyYYXNLPVEZJZWFN-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.59
Rot. Bonds4

About 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide

1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide (PubChem CID 79635303) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide
PubChem CID79635303
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide
SMILESCNC1(C(N)=O)CCCC(Sc2n[nH]c(C)n2)C1
InChIInChI=1S/C11H19N5OS/c1-7-14-10(16-15-7)18-8-4-3-5-11(6-8,13-2)9(12)17/h8,13H,3-6H2,1-2H3,(H2,12,17)(H,14,15,16)
InChIKeyYYXNLPVEZJZWFN-UHFFFAOYSA-N
XLogP0.59
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide (CID 79635303) is 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide is CNC1(C(N)=O)CCCC(Sc2n[nH]c(C)n2)C1.
What is the InChIKey of 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide?
The InChIKey is YYXNLPVEZJZWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c1-7-14-10(16-15-7)18-8-4-3-5-11(6-8,13-2)9(12)17/h8,13H,3-6H2,1-2H3,(H2,12,17)(H,14,15,16).
What are the key properties of 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide?
1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide has a molecular weight of 269.37 g/mol, XLogP of 0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 79635303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).