[4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione

C16H17N5S — CID 91371475

IUPAC[4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione
SMILESCc1nnc(C(=S)c2ccccc2)n1CCCn1ccnc1
InChIInChI=1S/C16H17N5S/c1-13-18-19-16(15(22)14-6-3-2-4-7-14)21(13)10-5-9-20-11-8-17-12-20/h2-4,6-8,11-12H,5,9-10H2,1H3
InChIKeyFEHVQUQAYNODSF-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.64
Rot. Bonds6

About [4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione

[4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione (PubChem CID 91371475) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is [4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione.

Molecular Properties

Compound Name[4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione
PubChem CID91371475
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name[4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione
SMILESCc1nnc(C(=S)c2ccccc2)n1CCCn1ccnc1
InChIInChI=1S/C16H17N5S/c1-13-18-19-16(15(22)14-6-3-2-4-7-14)21(13)10-5-9-20-11-8-17-12-20/h2-4,6-8,11-12H,5,9-10H2,1H3
InChIKeyFEHVQUQAYNODSF-UHFFFAOYSA-N
XLogP2.64
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione?
The IUPAC name of [4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione (CID 91371475) is [4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione.
What is the SMILES notation for [4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione?
The canonical SMILES for [4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione is Cc1nnc(C(=S)c2ccccc2)n1CCCn1ccnc1.
What is the InChIKey of [4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione?
The InChIKey is FEHVQUQAYNODSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-13-18-19-16(15(22)14-6-3-2-4-7-14)21(13)10-5-9-20-11-8-17-12-20/h2-4,6-8,11-12H,5,9-10H2,1H3.
What are the key properties of [4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione?
[4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione has a molecular weight of 311.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-imidazol-1-ylpropyl)-5-methyl-1,2,4-triazol-3-yl]-phenylmethanethione is sourced from PubChem (CID 91371475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).