[5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

C14H26N4S — CID 64740761

IUPAC[5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC1CCC(Sc2nnc(CN)n2C(C)C)CC1C
InChIInChI=1S/C14H26N4S/c1-9(2)18-13(8-15)16-17-14(18)19-12-6-5-10(3)11(4)7-12/h9-12H,5-8,15H2,1-4H3
InChIKeyYUFHLTZSEAHYAJ-UHFFFAOYSA-N
MW282.46 g/mol
LogP3.23
Rot. Bonds4

About [5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine

[5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (PubChem CID 64740761) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is [5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
PubChem CID64740761
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name[5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
SMILESCC1CCC(Sc2nnc(CN)n2C(C)C)CC1C
InChIInChI=1S/C14H26N4S/c1-9(2)18-13(8-15)16-17-14(18)19-12-6-5-10(3)11(4)7-12/h9-12H,5-8,15H2,1-4H3
InChIKeyYUFHLTZSEAHYAJ-UHFFFAOYSA-N
XLogP3.23
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine (CID 64740761) is [5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is CC1CCC(Sc2nnc(CN)n2C(C)C)CC1C.
What is the InChIKey of [5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is YUFHLTZSEAHYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-9(2)18-13(8-15)16-17-14(18)19-12-6-5-10(3)11(4)7-12/h9-12H,5-8,15H2,1-4H3.
What are the key properties of [5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine?
[5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 282.46 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethylcyclohexyl)sulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 64740761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).