[5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol

C14H19N3OS2 — CID 110027206

IUPAC[5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1SCc1ccccc1SC
InChIInChI=1S/C14H19N3OS2/c1-3-8-17-13(9-18)15-16-14(17)20-10-11-6-4-5-7-12(11)19-2/h4-7,18H,3,8-10H2,1-2H3
InChIKeyBQVGUJBVRUXSCV-UHFFFAOYSA-N
MW309.46 g/mol
LogP3.19
Rot. Bonds7

About [5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol

[5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol (PubChem CID 110027206) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is [5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol
PubChem CID110027206
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name[5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1SCc1ccccc1SC
InChIInChI=1S/C14H19N3OS2/c1-3-8-17-13(9-18)15-16-14(17)20-10-11-6-4-5-7-12(11)19-2/h4-7,18H,3,8-10H2,1-2H3
InChIKeyBQVGUJBVRUXSCV-UHFFFAOYSA-N
XLogP3.19
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol with MolForge

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Related Compounds

3-ethyl-5-[(2-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 19716666
3-(naphthalen-1-ylmethylsulfanyl)-5-propan-2-yl-4-propyl-1,2,4-triazole
CID 17298621
[5-[(2-methylphenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301706
2-[[5-[(2-fluorophenyl)methyl]-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392851
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazole
CID 126113371
[5-[(6-methyl-2-pyridinyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 79267356
3-[(2-fluorophenyl)methylsulfanyl]-4-propyl-5-thiophen-2-yl-1,2,4-triazole
CID 19725630
[5-[(3-fluorophenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 63314009
3-(naphthalen-1-ylmethylsulfanyl)-5-phenyl-4-propyl-1,2,4-triazole
CID 126103612
[5-[(5-fluoro-2-methylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanamine
CID 105371925
[5-(2-fluoro-3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 113301728
3-benzyl-4-propyl-5-propylsulfanyl-1,2,4-triazole
CID 126108779

Frequently Asked Questions

What is the IUPAC name of [5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol (CID 110027206) is [5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol is CCCn1c(CO)nnc1SCc1ccccc1SC.
What is the InChIKey of [5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is BQVGUJBVRUXSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-3-8-17-13(9-18)15-16-14(17)20-10-11-6-4-5-7-12(11)19-2/h4-7,18H,3,8-10H2,1-2H3.
What are the key properties of [5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol?
[5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 309.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-methylsulfanylphenyl)methylsulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 110027206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).