4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine

C14H15N5OS2 — CID 1300486

IUPAC4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2nnc(SCc3csc(N)n3)n2C)cc1
InChIInChI=1S/C14H15N5OS2/c1-19-12(9-3-5-11(20-2)6-4-9)17-18-14(19)22-8-10-7-21-13(15)16-10/h3-7H,8H2,1-2H3,(H2,15,16)
InChIKeyPMUPYEOKWLFIEY-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.82
Rot. Bonds5

About 4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine

4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine (PubChem CID 1300486) has the molecular formula C14H15N5OS2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
PubChem CID1300486
Molecular FormulaC14H15N5OS2
Molecular Weight333.44 g/mol
Exact Mass333.07
IUPAC Name4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine
SMILESCOc1ccc(-c2nnc(SCc3csc(N)n3)n2C)cc1
InChIInChI=1S/C14H15N5OS2/c1-19-12(9-3-5-11(20-2)6-4-9)17-18-14(19)22-8-10-7-21-13(15)16-10/h3-7H,8H2,1-2H3,(H2,15,16)
InChIKeyPMUPYEOKWLFIEY-UHFFFAOYSA-N
XLogP2.82
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine (CID 1300486) is 4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine is COc1ccc(-c2nnc(SCc3csc(N)n3)n2C)cc1.
What is the InChIKey of 4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine?
The InChIKey is PMUPYEOKWLFIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS2/c1-19-12(9-3-5-11(20-2)6-4-9)17-18-14(19)22-8-10-7-21-13(15)16-10/h3-7H,8H2,1-2H3,(H2,15,16).
What are the key properties of 4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine?
4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine has a molecular weight of 333.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 1300486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).