4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine

C14H22N4S — CID 62806546

IUPAC4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
SMILESNC1CCC(Sc2nnc(C3CC3)n2C2CC2)CC1
InChIInChI=1S/C14H22N4S/c15-10-3-7-12(8-4-10)19-14-17-16-13(9-1-2-9)18(14)11-5-6-11/h9-12H,1-8,15H2
InChIKeyIDTAUUQUSNCURK-UHFFFAOYSA-N
MW278.43 g/mol
LogP2.85
Rot. Bonds4

About 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine

4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine (PubChem CID 62806546) has the molecular formula C14H22N4S and a molecular weight of 278.43 g/mol. Its IUPAC name is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
PubChem CID62806546
Molecular FormulaC14H22N4S
Molecular Weight278.43 g/mol
Exact Mass278.16
IUPAC Name4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine
SMILESNC1CCC(Sc2nnc(C3CC3)n2C2CC2)CC1
InChIInChI=1S/C14H22N4S/c15-10-3-7-12(8-4-10)19-14-17-16-13(9-1-2-9)18(14)11-5-6-11/h9-12H,1-8,15H2
InChIKeyIDTAUUQUSNCURK-UHFFFAOYSA-N
XLogP2.85
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.43
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The IUPAC name of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine (CID 62806546) is 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The canonical SMILES for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine is NC1CCC(Sc2nnc(C3CC3)n2C2CC2)CC1.
What is the InChIKey of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
The InChIKey is IDTAUUQUSNCURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c15-10-3-7-12(8-4-10)19-14-17-16-13(9-1-2-9)18(14)11-5-6-11/h9-12H,1-8,15H2.
What are the key properties of 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine?
4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine has a molecular weight of 278.43 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]cyclohexan-1-amine is sourced from PubChem (CID 62806546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).