1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine

C15H22N4OS — CID 64650704

IUPAC1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine
SMILESCCOc1ccc(C(C)NC)cc1CSc1nncn1C
InChIInChI=1S/C15H22N4OS/c1-5-20-14-7-6-12(11(2)16-3)8-13(14)9-21-15-18-17-10-19(15)4/h6-8,10-11,16H,5,9H2,1-4H3
InChIKeyOLNZASRPCYYJMZ-UHFFFAOYSA-N
MW306.44 g/mol
LogP2.79
Rot. Bonds7

About 1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine

1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine (PubChem CID 64650704) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine
PubChem CID64650704
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine
SMILESCCOc1ccc(C(C)NC)cc1CSc1nncn1C
InChIInChI=1S/C15H22N4OS/c1-5-20-14-7-6-12(11(2)16-3)8-13(14)9-21-15-18-17-10-19(15)4/h6-8,10-11,16H,5,9H2,1-4H3
InChIKeyOLNZASRPCYYJMZ-UHFFFAOYSA-N
XLogP2.79
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine (CID 64650704) is 1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine is CCOc1ccc(C(C)NC)cc1CSc1nncn1C.
What is the InChIKey of 1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine?
The InChIKey is OLNZASRPCYYJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-5-20-14-7-6-12(11(2)16-3)8-13(14)9-21-15-18-17-10-19(15)4/h6-8,10-11,16H,5,9H2,1-4H3.
What are the key properties of 1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine?
1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine has a molecular weight of 306.44 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethoxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 64650704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).