6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine

C16H26N4S — CID 79841751

IUPAC6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCC(Sc2nnc(C3CC3)n2C2CC2)C1N
InChIInChI=1S/C16H26N4S/c1-16(2)9-3-4-12(13(16)17)21-15-19-18-14(10-5-6-10)20(15)11-7-8-11/h10-13H,3-9,17H2,1-2H3
InChIKeyREJLLVRKHAKDTI-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.49
Rot. Bonds4

About 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine

6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine (PubChem CID 79841751) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine
PubChem CID79841751
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCC(Sc2nnc(C3CC3)n2C2CC2)C1N
InChIInChI=1S/C16H26N4S/c1-16(2)9-3-4-12(13(16)17)21-15-19-18-14(10-5-6-10)20(15)11-7-8-11/h10-13H,3-9,17H2,1-2H3
InChIKeyREJLLVRKHAKDTI-UHFFFAOYSA-N
XLogP3.49
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine?
The IUPAC name of 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine (CID 79841751) is 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine.
What is the SMILES notation for 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine?
The canonical SMILES for 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine is CC1(C)CCCC(Sc2nnc(C3CC3)n2C2CC2)C1N.
What is the InChIKey of 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine?
The InChIKey is REJLLVRKHAKDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-16(2)9-3-4-12(13(16)17)21-15-19-18-14(10-5-6-10)20(15)11-7-8-11/h10-13H,3-9,17H2,1-2H3.
What are the key properties of 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine?
6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine has a molecular weight of 306.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylcyclohexan-1-amine is sourced from PubChem (CID 79841751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).