3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione

C14H19N3S — CID 113300020

IUPAC3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(CCCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C14H19N3S/c1-2-11-17-13(15-16-14(17)18)10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,16,18)
InChIKeyTUNIMZVXRWYSLU-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.53
Rot. Bonds6

About 3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione

3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione (PubChem CID 113300020) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
PubChem CID113300020
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione
SMILESCCCn1c(CCCc2ccccc2)n[nH]c1=S
InChIInChI=1S/C14H19N3S/c1-2-11-17-13(15-16-14(17)18)10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,16,18)
InChIKeyTUNIMZVXRWYSLU-UHFFFAOYSA-N
XLogP3.53
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-propyl-3-(pyridin-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 115389734
4-(2-phenoxyethyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 55017666
4-benzyl-3-ethyl-1H-1,2,4-triazole-5-thione
CID 13402331
3-[(4-bromophenyl)methyl]-4-propyl-1H-1,2,4-triazole-5-thione
CID 113300083
2-[2-[3-(2-phenylethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethyl]benzoic acid
CID 146562893
ethane;3-[3-(3-hydroxyphenyl)propyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 142140220
3-(2-cyclopentylethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 115389970
3-(naphthalen-1-yloxymethyl)-4-propyl-1H-1,2,4-triazole-5-thione
CID 101129475
4-(2-methoxyethyl)-3-(2-phenoxyethyl)-1H-1,2,4-triazole-5-thione
CID 115391229
4-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 103208783
4-(4-ethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 951891
4-(3-butoxypropyl)-3-propyl-1H-1,2,4-triazole-5-thione
CID 113481154

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione (CID 113300020) is 3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione is CCCn1c(CCCc2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione?
The InChIKey is TUNIMZVXRWYSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-2-11-17-13(15-16-14(17)18)10-6-9-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,16,18).
What are the key properties of 3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione?
3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione has a molecular weight of 261.39 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylpropyl)-4-propyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 113300020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).