3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole

C16H19N3S — CID 52724779

IUPAC3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole
SMILESc1ccc(-n2c(SC3CCCC3)nnc2C2CC2)cc1
InChIInChI=1S/C16H19N3S/c1-2-6-13(7-3-1)19-15(12-10-11-12)17-18-16(19)20-14-8-4-5-9-14/h1-3,6-7,12,14H,4-5,8-11H2
InChIKeyZXYBAURRRMPWNV-UHFFFAOYSA-N
MW285.42 g/mol
LogP4.18
Rot. Bonds4

About 3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole

3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole (PubChem CID 52724779) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole
PubChem CID52724779
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole
SMILESc1ccc(-n2c(SC3CCCC3)nnc2C2CC2)cc1
InChIInChI=1S/C16H19N3S/c1-2-6-13(7-3-1)19-15(12-10-11-12)17-18-16(19)20-14-8-4-5-9-14/h1-3,6-7,12,14H,4-5,8-11H2
InChIKeyZXYBAURRRMPWNV-UHFFFAOYSA-N
XLogP4.18
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole?
The IUPAC name of 3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole (CID 52724779) is 3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole.
What is the SMILES notation for 3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole?
The canonical SMILES for 3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole is c1ccc(-n2c(SC3CCCC3)nnc2C2CC2)cc1.
What is the InChIKey of 3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole?
The InChIKey is ZXYBAURRRMPWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-2-6-13(7-3-1)19-15(12-10-11-12)17-18-16(19)20-14-8-4-5-9-14/h1-3,6-7,12,14H,4-5,8-11H2.
What are the key properties of 3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole?
3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole has a molecular weight of 285.42 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentylsulfanyl-5-cyclopropyl-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 52724779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).