[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol

C17H17N3O2S — CID 110005221

IUPAC[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
SMILESCOc1ccc(-c2nc(SCc3ccc(CO)cc3)n[nH]2)cc1
InChIInChI=1S/C17H17N3O2S/c1-22-15-8-6-14(7-9-15)16-18-17(20-19-16)23-11-13-4-2-12(10-21)3-5-13/h2-9,21H,10-11H2,1H3,(H,18,19,20)
InChIKeyNPCURCZVRCLXBK-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.26
Rot. Bonds6

About [4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol

[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol (PubChem CID 110005221) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is [4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
PubChem CID110005221
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol
SMILESCOc1ccc(-c2nc(SCc3ccc(CO)cc3)n[nH]2)cc1
InChIInChI=1S/C17H17N3O2S/c1-22-15-8-6-14(7-9-15)16-18-17(20-19-16)23-11-13-4-2-12(10-21)3-5-13/h2-9,21H,10-11H2,1H3,(H,18,19,20)
InChIKeyNPCURCZVRCLXBK-UHFFFAOYSA-N
XLogP3.26
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol with MolForge

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Related Compounds

3-[(4-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 972683
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]benzamide
CID 17396320
2-[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622576
3-ethylsulfanyl-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7896768
3-[(3-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906411
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 7896774
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 877303
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 7896456
3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906400
N-(4-ethylphenyl)-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3600264
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 7896780
4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-thiazole
CID 7896474

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol?
The IUPAC name of [4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol (CID 110005221) is [4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol.
What is the SMILES notation for [4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol?
The canonical SMILES for [4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol is COc1ccc(-c2nc(SCc3ccc(CO)cc3)n[nH]2)cc1.
What is the InChIKey of [4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol?
The InChIKey is NPCURCZVRCLXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-22-15-8-6-14(7-9-15)16-18-17(20-19-16)23-11-13-4-2-12(10-21)3-5-13/h2-9,21H,10-11H2,1H3,(H,18,19,20).
What are the key properties of [4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol?
[4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol has a molecular weight of 327.41 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]methanol is sourced from PubChem (CID 110005221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).