4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione

C15H17N3S — CID 61482690

IUPAC4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1C(C1CC1)C1CC1
InChIInChI=1S/C15H17N3S/c19-15-17-16-14(12-4-2-1-3-5-12)18(15)13(10-6-7-10)11-8-9-11/h1-5,10-11,13H,6-9H2,(H,17,19)
InChIKeyCOTRNIWTZTWSQP-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.97
Rot. Bonds4

About 4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione

4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 61482690) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID61482690
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccccc2)n1C(C1CC1)C1CC1
InChIInChI=1S/C15H17N3S/c19-15-17-16-14(12-4-2-1-3-5-12)18(15)13(10-6-7-10)11-8-9-11/h1-5,10-11,13H,6-9H2,(H,17,19)
InChIKeyCOTRNIWTZTWSQP-UHFFFAOYSA-N
XLogP3.97
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.97
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-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione (CID 61482690) is 4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccccc2)n1C(C1CC1)C1CC1.
What is the InChIKey of 4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is COTRNIWTZTWSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c19-15-17-16-14(12-4-2-1-3-5-12)18(15)13(10-6-7-10)11-8-9-11/h1-5,10-11,13H,6-9H2,(H,17,19).
What are the key properties of 4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione?
4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 271.39 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dicyclopropylmethyl)-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 61482690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).