[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine

C14H26N4S — CID 63404646

IUPAC[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine
SMILESCCCC1CCC(CN)C(Sc2nnc(C)n2C)C1
InChIInChI=1S/C14H26N4S/c1-4-5-11-6-7-12(9-15)13(8-11)19-14-17-16-10(2)18(14)3/h11-13H,4-9,15H2,1-3H3
InChIKeyYQNWEOWAQKJGQQ-UHFFFAOYSA-N
MW282.46 g/mol
LogP2.76
Rot. Bonds5

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

[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine (PubChem CID 63404646) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine
PubChem CID63404646
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine
SMILESCCCC1CCC(CN)C(Sc2nnc(C)n2C)C1
InChIInChI=1S/C14H26N4S/c1-4-5-11-6-7-12(9-15)13(8-11)19-14-17-16-10(2)18(14)3/h11-13H,4-9,15H2,1-3H3
InChIKeyYQNWEOWAQKJGQQ-UHFFFAOYSA-N
XLogP2.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine?
The IUPAC name of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine (CID 63404646) is [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine.
What is the SMILES notation for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine?
The canonical SMILES for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine is CCCC1CCC(CN)C(Sc2nnc(C)n2C)C1.
What is the InChIKey of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine?
The InChIKey is YQNWEOWAQKJGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-4-5-11-6-7-12(9-15)13(8-11)19-14-17-16-10(2)18(14)3/h11-13H,4-9,15H2,1-3H3.
What are the key properties of [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine?
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine has a molecular weight of 282.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-propylcyclohexyl]methanamine is sourced from PubChem (CID 63404646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).