3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine

C17H16N8OS — CID 27713898

IUPAC3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccccc1-c1nnc(SCc2nnnn2-c2ccccc2)n1N
InChIInChI=1S/C17H16N8OS/c1-26-14-10-6-5-9-13(14)16-20-21-17(24(16)18)27-11-15-19-22-23-25(15)12-7-3-2-4-8-12/h2-10H,11,18H2,1H3
InChIKeyBKTKALBYBLZTHS-UHFFFAOYSA-N
MW380.44 g/mol
LogP1.94
Rot. Bonds6

About 3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine

3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 27713898) has the molecular formula C17H16N8OS and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID27713898
Molecular FormulaC17H16N8OS
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESCOc1ccccc1-c1nnc(SCc2nnnn2-c2ccccc2)n1N
InChIInChI=1S/C17H16N8OS/c1-26-14-10-6-5-9-13(14)16-20-21-17(24(16)18)27-11-15-19-22-23-25(15)12-7-3-2-4-8-12/h2-10H,11,18H2,1H3
InChIKeyBKTKALBYBLZTHS-UHFFFAOYSA-N
XLogP1.94
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine with MolForge

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Launch Full Analysis

Related Compounds

5-[[5-(2-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 27696095
3-(2-methoxyethylsulfanyl)-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 27909736
1-[4-(difluoromethoxy)phenyl]-5-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]tetrazole
CID 55989050
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16624113
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 2665927
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2633551
methyl 4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
CID 2705842
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-hydroxypyran-4-one
CID 118704743
5-[[4-(furan-2-ylmethyl)-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1-phenyltetrazole
CID 78812232
3-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16591064
3-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-dimethylbenzenesulfonamide
CID 4850778
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 31456517

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 27713898) is 3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine is COc1ccccc1-c1nnc(SCc2nnnn2-c2ccccc2)n1N.
What is the InChIKey of 3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is BKTKALBYBLZTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N8OS/c1-26-14-10-6-5-9-13(14)16-20-21-17(24(16)18)27-11-15-19-22-23-25(15)12-7-3-2-4-8-12/h2-10H,11,18H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 380.44 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-[(1-phenyltetrazol-5-yl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 27713898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).