4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione

C15H15N3S — CID 139333741

IUPAC4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1C1CC=C(C2CC2)c2ccccc21
InChIInChI=1S/C15H15N3S/c19-15-17-16-9-18(15)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7,9-10,14H,5-6,8H2,(H,17,19)
InChIKeyASJWSWWNZUDRRK-UHFFFAOYSA-N
MW269.37 g/mol
LogP3.73
Rot. Bonds2

About 4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione

4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 139333741) has the molecular formula C15H15N3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
PubChem CID139333741
Molecular FormulaC15H15N3S
Molecular Weight269.37 g/mol
Exact Mass269.10
IUPAC Name4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1C1CC=C(C2CC2)c2ccccc21
InChIInChI=1S/C15H15N3S/c19-15-17-16-9-18(15)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7,9-10,14H,5-6,8H2,(H,17,19)
InChIKeyASJWSWWNZUDRRK-UHFFFAOYSA-N
XLogP3.73
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione (CID 139333741) is 4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1C1CC=C(C2CC2)c2ccccc21.
What is the InChIKey of 4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is ASJWSWWNZUDRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S/c19-15-17-16-9-18(15)14-8-7-11(10-5-6-10)12-3-1-2-4-13(12)14/h1-4,7,9-10,14H,5-6,8H2,(H,17,19).
What are the key properties of 4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione?
4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 269.37 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropyl-1,2-dihydronaphthalen-1-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 139333741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).