N-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine

C13H18N4S — CID 77088831

IUPACN-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine
SMILESCSCCN(C)Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H18N4S/c1-16(8-9-18-2)10-12-11-17(15-14-12)13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
InChIKeyAQQCMTNBIKNWGF-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.06
Rot. Bonds6

About N-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine

N-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine (PubChem CID 77088831) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is N-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine
PubChem CID77088831
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC NameN-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine
SMILESCSCCN(C)Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C13H18N4S/c1-16(8-9-18-2)10-12-11-17(15-14-12)13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3
InChIKeyAQQCMTNBIKNWGF-UHFFFAOYSA-N
XLogP2.06
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine?
The IUPAC name of N-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine (CID 77088831) is N-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine is CSCCN(C)Cc1cn(-c2ccccc2)nn1.
What is the InChIKey of N-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine?
The InChIKey is AQQCMTNBIKNWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-16(8-9-18-2)10-12-11-17(15-14-12)13-6-4-3-5-7-13/h3-7,11H,8-10H2,1-2H3.
What are the key properties of N-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine?
N-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine has a molecular weight of 262.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-methylsulfanyl-N-[(1-phenyltriazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 77088831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).