[4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine

C11H14N4OS — CID 81304317

IUPAC[4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
SMILESCOc1ccc(CN)c(Sc2nncn2C)c1
InChIInChI=1S/C11H14N4OS/c1-15-7-13-14-11(15)17-10-5-9(16-2)4-3-8(10)6-12/h3-5,7H,6,12H2,1-2H3
InChIKeyQHCFPQVJLVLZAG-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.43
Rot. Bonds4

About [4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine

[4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine (PubChem CID 81304317) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is [4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
PubChem CID81304317
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name[4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
SMILESCOc1ccc(CN)c(Sc2nncn2C)c1
InChIInChI=1S/C11H14N4OS/c1-15-7-13-14-11(15)17-10-5-9(16-2)4-3-8(10)6-12/h3-5,7H,6,12H2,1-2H3
InChIKeyQHCFPQVJLVLZAG-UHFFFAOYSA-N
XLogP1.43
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine?
The IUPAC name of [4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine (CID 81304317) is [4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine.
What is the SMILES notation for [4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine?
The canonical SMILES for [4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine is COc1ccc(CN)c(Sc2nncn2C)c1.
What is the InChIKey of [4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine?
The InChIKey is QHCFPQVJLVLZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-15-7-13-14-11(15)17-10-5-9(16-2)4-3-8(10)6-12/h3-5,7H,6,12H2,1-2H3.
What are the key properties of [4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine?
[4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine has a molecular weight of 250.33 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine is sourced from PubChem (CID 81304317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).