N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

C13H18N4S — CID 134066076

IUPACN,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCN(C)CCSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C13H18N4S/c1-16(2)9-10-18-13-15-14-12(17(13)3)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyOJQAKUJVTSXOQA-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.14
Rot. Bonds5

About N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 134066076) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID134066076
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC NameN,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCN(C)CCSc1nnc(-c2ccccc2)n1C
InChIInChI=1S/C13H18N4S/c1-16(2)9-10-18-13-15-14-12(17(13)3)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3
InChIKeyOJQAKUJVTSXOQA-UHFFFAOYSA-N
XLogP2.14
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 134066076) is N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is CN(C)CCSc1nnc(-c2ccccc2)n1C.
What is the InChIKey of N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is OJQAKUJVTSXOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-16(2)9-10-18-13-15-14-12(17(13)3)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 262.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 134066076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).