[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine

C13H24N4S — CID 43530556

IUPAC[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine
SMILESCCCC1CCC(CN)C(Sc2nncn2C)C1
InChIInChI=1S/C13H24N4S/c1-3-4-10-5-6-11(8-14)12(7-10)18-13-16-15-9-17(13)2/h9-12H,3-8,14H2,1-2H3
InChIKeyNKBGIKBCYOPMST-UHFFFAOYSA-N
MW268.43 g/mol
LogP2.45
Rot. Bonds5

About [2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine

[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine (PubChem CID 43530556) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is [2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine
PubChem CID43530556
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine
SMILESCCCC1CCC(CN)C(Sc2nncn2C)C1
InChIInChI=1S/C13H24N4S/c1-3-4-10-5-6-11(8-14)12(7-10)18-13-16-15-9-17(13)2/h9-12H,3-8,14H2,1-2H3
InChIKeyNKBGIKBCYOPMST-UHFFFAOYSA-N
XLogP2.45
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine?
The IUPAC name of [2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine (CID 43530556) is [2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine.
What is the SMILES notation for [2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine?
The canonical SMILES for [2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine is CCCC1CCC(CN)C(Sc2nncn2C)C1.
What is the InChIKey of [2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine?
The InChIKey is NKBGIKBCYOPMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-3-4-10-5-6-11(8-14)12(7-10)18-13-16-15-9-17(13)2/h9-12H,3-8,14H2,1-2H3.
What are the key properties of [2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine?
[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine has a molecular weight of 268.43 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine is sourced from PubChem (CID 43530556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).