1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole

C34H34N6O3S2 — CID 158519687

IUPAC1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole
SMILESCOc1ccc(Cn2cncn2)cc1-c1cccc(S(C)=O)c1.COc1ccc(Cn2cncn2)cc1-c1cccc(SC)c1
InChIInChI=1S/C17H17N3O2S.C17H17N3OS/c1-22-17-7-6-13(10-20-12-18-11-19-20)8-16(17)14-4-3-5-15(9-14)23(2)21;1-21-17-7-6-13(10-20-12-18-11-19-20)8-16(17)14-4-3-5-15(9-14)22-2/h3-9,11-12H,10H2,1-2H3;3-9,11-12H,10H2,1-2H3
InChIKeyHMBIBKLCUWETBY-UHFFFAOYSA-N
MW638.82 g/mol
LogP6.46
Rot. Bonds10

About 1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole

1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole (PubChem CID 158519687) has the molecular formula C34H34N6O3S2 and a molecular weight of 638.82 g/mol. Its IUPAC name is 1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole
PubChem CID158519687
Molecular FormulaC34H34N6O3S2
Molecular Weight638.82 g/mol
Exact Mass638.21
IUPAC Name1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole
SMILESCOc1ccc(Cn2cncn2)cc1-c1cccc(S(C)=O)c1.COc1ccc(Cn2cncn2)cc1-c1cccc(SC)c1
InChIInChI=1S/C17H17N3O2S.C17H17N3OS/c1-22-17-7-6-13(10-20-12-18-11-19-20)8-16(17)14-4-3-5-15(9-14)23(2)21;1-21-17-7-6-13(10-20-12-18-11-19-20)8-16(17)14-4-3-5-15(9-14)22-2/h3-9,11-12H,10H2,1-2H3;3-9,11-12H,10H2,1-2H3
InChIKeyHMBIBKLCUWETBY-UHFFFAOYSA-N
XLogP6.46
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.82
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]methanamine
CID 65338671
3-(3-fluorophenyl)-2-methoxy-5-(1,2,4-triazol-1-ylmethyl)pyridine
CID 86297536
1-[[3-(4-methoxyphenyl)phenyl]methyl]-1,2,4-triazole
CID 23585516
1-(3-methylsulfanylphenyl)-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]urea
CID 17171349
(E)-3-[2-methoxy-5-(1,2,4-triazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375495
1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole
CID 59403245
1-[[3-(4-fluorophenyl)phenyl]methyl]-1,2,4-triazole
CID 23585776
5-chloro-2-methoxy-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 18126602
4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
CID 23585512
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18145614
1-[(4-chloro-3-fluorophenyl)methyl]-1,2,4-triazole
CID 107887752
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]acetamide
CID 55972443

Frequently Asked Questions

What is the IUPAC name of 1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole?
The IUPAC name of 1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole (CID 158519687) is 1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole.
What is the SMILES notation for 1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole?
The canonical SMILES for 1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole is COc1ccc(Cn2cncn2)cc1-c1cccc(S(C)=O)c1.COc1ccc(Cn2cncn2)cc1-c1cccc(SC)c1.
What is the InChIKey of 1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole?
The InChIKey is HMBIBKLCUWETBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S.C17H17N3OS/c1-22-17-7-6-13(10-20-12-18-11-19-20)8-16(17)14-4-3-5-15(9-14)23(2)21;1-21-17-7-6-13(10-20-12-18-11-19-20)8-16(17)14-4-3-5-15(9-14)22-2/h3-9,11-12H,10H2,1-2H3;3-9,11-12H,10H2,1-2H3.
What are the key properties of 1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole?
1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole has a molecular weight of 638.82 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-methoxy-3-(3-methylsulfanylphenyl)phenyl]methyl]-1,2,4-triazole;1-[[4-methoxy-3-(3-methylsulfinylphenyl)phenyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 158519687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).