N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine

C12H16N4O2S — CID 834429

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(CNc2nc(SC)n[nH]2)cc1OC
InChIInChI=1S/C12H16N4O2S/c1-17-9-5-4-8(6-10(9)18-2)7-13-11-14-12(19-3)16-15-11/h4-6H,7H2,1-3H3,(H2,13,14,15,16)
InChIKeySJRCNDSDIUSMSZ-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.16
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine

N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine (PubChem CID 834429) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine
PubChem CID834429
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(CNc2nc(SC)n[nH]2)cc1OC
InChIInChI=1S/C12H16N4O2S/c1-17-9-5-4-8(6-10(9)18-2)7-13-11-14-12(19-3)16-15-11/h4-6H,7H2,1-3H3,(H2,13,14,15,16)
InChIKeySJRCNDSDIUSMSZ-UHFFFAOYSA-N
XLogP2.16
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine (CID 834429) is N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine is COc1ccc(CNc2nc(SC)n[nH]2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
The InChIKey is SJRCNDSDIUSMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-17-9-5-4-8(6-10(9)18-2)7-13-11-14-12(19-3)16-15-11/h4-6H,7H2,1-3H3,(H2,13,14,15,16).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine?
N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine has a molecular weight of 280.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfanyl-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 834429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).