2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine

C13H18N4S — CID 72887631

IUPAC2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine
SMILESCCn1nc(-c2ccccc2SC)nc1N(C)C
InChIInChI=1S/C13H18N4S/c1-5-17-13(16(2)3)14-12(15-17)10-8-6-7-9-11(10)18-4/h6-9H,5H2,1-4H3
InChIKeyNZGSFPAUHPFSNH-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.75
Rot. Bonds4

About 2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine

2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine (PubChem CID 72887631) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine
PubChem CID72887631
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine
SMILESCCn1nc(-c2ccccc2SC)nc1N(C)C
InChIInChI=1S/C13H18N4S/c1-5-17-13(16(2)3)14-12(15-17)10-8-6-7-9-11(10)18-4/h6-9H,5H2,1-4H3
InChIKeyNZGSFPAUHPFSNH-UHFFFAOYSA-N
XLogP2.75
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine?
The IUPAC name of 2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine (CID 72887631) is 2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine?
The canonical SMILES for 2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine is CCn1nc(-c2ccccc2SC)nc1N(C)C.
What is the InChIKey of 2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine?
The InChIKey is NZGSFPAUHPFSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-5-17-13(16(2)3)14-12(15-17)10-8-6-7-9-11(10)18-4/h6-9H,5H2,1-4H3.
What are the key properties of 2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine?
2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine has a molecular weight of 262.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N,N-dimethyl-5-(2-methylsulfanylphenyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 72887631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).