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

C15H17N5O2S2 — CID 16755846

IUPACN-(3,4-dimethoxyphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCc3csc(C)n3)n[nH]2)cc1OC
InChIInChI=1S/C15H17N5O2S2/c1-9-16-11(7-23-9)8-24-15-18-14(19-20-15)17-10-4-5-12(21-2)13(6-10)22-3/h4-7H,8H2,1-3H3,(H2,17,18,19,20)
InChIKeyPXCZJDIODUVODT-UHFFFAOYSA-N
MW363.47 g/mol
LogP3.62
Rot. Bonds7

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

N-(3,4-dimethoxyphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 16755846) has the molecular formula C15H17N5O2S2 and a molecular weight of 363.47 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID16755846
Molecular FormulaC15H17N5O2S2
Molecular Weight363.47 g/mol
Exact Mass363.08
IUPAC NameN-(3,4-dimethoxyphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCOc1ccc(Nc2nc(SCc3csc(C)n3)n[nH]2)cc1OC
InChIInChI=1S/C15H17N5O2S2/c1-9-16-11(7-23-9)8-24-15-18-14(19-20-15)17-10-4-5-12(21-2)13(6-10)22-3/h4-7H,8H2,1-3H3,(H2,17,18,19,20)
InChIKeyPXCZJDIODUVODT-UHFFFAOYSA-N
XLogP3.62
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 16755846) is N-(3,4-dimethoxyphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is COc1ccc(Nc2nc(SCc3csc(C)n3)n[nH]2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is PXCZJDIODUVODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S2/c1-9-16-11(7-23-9)8-24-15-18-14(19-20-15)17-10-4-5-12(21-2)13(6-10)22-3/h4-7H,8H2,1-3H3,(H2,17,18,19,20).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
N-(3,4-dimethoxyphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 363.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16755846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).