4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol

C16H17N3OS — CID 90897714

IUPAC4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol
SMILESCSc1cccc(N2CNN=C2Cc2ccc(O)cc2)c1
InChIInChI=1S/C16H17N3OS/c1-21-15-4-2-3-13(10-15)19-11-17-18-16(19)9-12-5-7-14(20)8-6-12/h2-8,10,17,20H,9,11H2,1H3
InChIKeyLEUMAJHRXLVWMI-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.04
Rot. Bonds4

About 4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol

4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol (PubChem CID 90897714) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol
PubChem CID90897714
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol
SMILESCSc1cccc(N2CNN=C2Cc2ccc(O)cc2)c1
InChIInChI=1S/C16H17N3OS/c1-21-15-4-2-3-13(10-15)19-11-17-18-16(19)9-12-5-7-14(20)8-6-12/h2-8,10,17,20H,9,11H2,1H3
InChIKeyLEUMAJHRXLVWMI-UHFFFAOYSA-N
XLogP3.04
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol?
The IUPAC name of 4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol (CID 90897714) is 4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol.
What is the SMILES notation for 4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol?
The canonical SMILES for 4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol is CSc1cccc(N2CNN=C2Cc2ccc(O)cc2)c1.
What is the InChIKey of 4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol?
The InChIKey is LEUMAJHRXLVWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-21-15-4-2-3-13(10-15)19-11-17-18-16(19)9-12-5-7-14(20)8-6-12/h2-8,10,17,20H,9,11H2,1H3.
What are the key properties of 4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol?
4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol has a molecular weight of 299.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methylsulfanylphenyl)-1,5-dihydro-1,2,4-triazol-3-yl]methyl]phenol is sourced from PubChem (CID 90897714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).