5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole

C16H19N3S — CID 2743439

IUPAC5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole
SMILESC#CCSc1n[nH]c(-c2ccc(CCCCC)cc2)n1
InChIInChI=1S/C16H19N3S/c1-3-5-6-7-13-8-10-14(11-9-13)15-17-16(19-18-15)20-12-4-2/h2,8-11H,3,5-7,12H2,1H3,(H,17,18,19)
InChIKeyUPTHFIBKSUFYKI-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.93
Rot. Bonds7

About 5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole

5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole (PubChem CID 2743439) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole
PubChem CID2743439
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole
SMILESC#CCSc1n[nH]c(-c2ccc(CCCCC)cc2)n1
InChIInChI=1S/C16H19N3S/c1-3-5-6-7-13-8-10-14(11-9-13)15-17-16(19-18-15)20-12-4-2/h2,8-11H,3,5-7,12H2,1H3,(H,17,18,19)
InChIKeyUPTHFIBKSUFYKI-UHFFFAOYSA-N
XLogP3.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-[[5-(4-pentylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2743443
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-propylphenyl)ethanone
CID 7914299
3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896768
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-decyl-4-prop-2-ynylbenzene
CID 91445051
1-decyl-4-hept-6-ynylbenzene
CID 91331883
5-(4-ethylphenyl)-3-(5-pyrazol-1-ylpentylsulfanyl)-1H-1,2,4-triazole
CID 56528107
4-[5-(4-butylphenyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 157016401
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
CID 110005221
2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 2668158
N,N-diethyl-4-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 7818217

Frequently Asked Questions

What is the IUPAC name of 5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole (CID 2743439) is 5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole is C#CCSc1n[nH]c(-c2ccc(CCCCC)cc2)n1.
What is the InChIKey of 5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole?
The InChIKey is UPTHFIBKSUFYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-3-5-6-7-13-8-10-14(11-9-13)15-17-16(19-18-15)20-12-4-2/h2,8-11H,3,5-7,12H2,1H3,(H,17,18,19).
What are the key properties of 5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole?
5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole has a molecular weight of 285.42 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-pentylphenyl)-3-prop-2-ynylsulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 2743439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).