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

C16H26N4S — CID 64620666

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine
SMILESCNC1CCCCCC1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C16H26N4S/c1-17-13-5-3-2-4-6-14(13)21-16-19-18-15(11-7-8-11)20(16)12-9-10-12/h11-14,17H,2-10H2,1H3
InChIKeyBHVYQKZJUFBJEF-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.50
Rot. Bonds5

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

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine (PubChem CID 64620666) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine
PubChem CID64620666
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine
SMILESCNC1CCCCCC1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C16H26N4S/c1-17-13-5-3-2-4-6-14(13)21-16-19-18-15(11-7-8-11)20(16)12-9-10-12/h11-14,17H,2-10H2,1H3
InChIKeyBHVYQKZJUFBJEF-UHFFFAOYSA-N
XLogP3.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine (CID 64620666) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine is CNC1CCCCCC1Sc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine?
The InChIKey is BHVYQKZJUFBJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-17-13-5-3-2-4-6-14(13)21-16-19-18-15(11-7-8-11)20(16)12-9-10-12/h11-14,17H,2-10H2,1H3.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine has a molecular weight of 306.48 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylcycloheptan-1-amine is sourced from PubChem (CID 64620666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).