4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C16H22N4S — CID 62407738

IUPAC4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(C1CCCCC1)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C16H22N4S/c1-2-14(12-6-4-3-5-7-12)20-15(18-19-16(20)21)13-8-10-17-11-9-13/h8-12,14H,2-7H2,1H3,(H,19,21)
InChIKeyWQYUKUFIKACQDY-UHFFFAOYSA-N
MW302.45 g/mol
LogP4.53
Rot. Bonds4

About 4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 62407738) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID62407738
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCCC(C1CCCCC1)n1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C16H22N4S/c1-2-14(12-6-4-3-5-7-12)20-15(18-19-16(20)21)13-8-10-17-11-9-13/h8-12,14H,2-7H2,1H3,(H,19,21)
InChIKeyWQYUKUFIKACQDY-UHFFFAOYSA-N
XLogP4.53
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 62407738) is 4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is CCC(C1CCCCC1)n1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is WQYUKUFIKACQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-2-14(12-6-4-3-5-7-12)20-15(18-19-16(20)21)13-8-10-17-11-9-13/h8-12,14H,2-7H2,1H3,(H,19,21).
What are the key properties of 4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 302.45 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylpropyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 62407738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).