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

C15H26N4S — CID 64619312

IUPAC1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
SMILESCCCNC(CC)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C15H26N4S/c1-3-9-16-12(4-2)10-20-15-18-17-14(11-5-6-11)19(15)13-7-8-13/h11-13,16H,3-10H2,1-2H3
InChIKeyCJXVGPTWIRNDHV-UHFFFAOYSA-N
MW294.47 g/mol
LogP3.36
Rot. Bonds9

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

1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine (PubChem CID 64619312) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
PubChem CID64619312
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC Name1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine
SMILESCCCNC(CC)CSc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C15H26N4S/c1-3-9-16-12(4-2)10-20-15-18-17-14(11-5-6-11)19(15)13-7-8-13/h11-13,16H,3-10H2,1-2H3
InChIKeyCJXVGPTWIRNDHV-UHFFFAOYSA-N
XLogP3.36
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
The IUPAC name of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine (CID 64619312) is 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine.
What is the SMILES notation for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
The canonical SMILES for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine is CCCNC(CC)CSc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
The InChIKey is CJXVGPTWIRNDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S/c1-3-9-16-12(4-2)10-20-15-18-17-14(11-5-6-11)19(15)13-7-8-13/h11-13,16H,3-10H2,1-2H3.
What are the key properties of 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine?
1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine has a molecular weight of 294.47 g/mol, XLogP of 3.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylbutan-2-amine is sourced from PubChem (CID 64619312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).