N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine

C9H12N4S — CID 62734149

IUPACN-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
SMILESCNCCc1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C9H12N4S/c1-10-5-4-8-11-9(13-12-8)7-3-2-6-14-7/h2-3,6,10H,4-5H2,1H3,(H,11,12,13)
InChIKeyHWYVEULSUWZQPP-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.30
Rot. Bonds4

About N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine

N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 62734149) has the molecular formula C9H12N4S and a molecular weight of 208.29 g/mol. Its IUPAC name is N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID62734149
Molecular FormulaC9H12N4S
Molecular Weight208.29 g/mol
Exact Mass208.08
IUPAC NameN-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
SMILESCNCCc1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C9H12N4S/c1-10-5-4-8-11-9(13-12-8)7-3-2-6-14-7/h2-3,6,10H,4-5H2,1H3,(H,11,12,13)
InChIKeyHWYVEULSUWZQPP-UHFFFAOYSA-N
XLogP1.30
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine (CID 62734149) is N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine is CNCCc1nc(-c2cccs2)n[nH]1.
What is the InChIKey of N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is HWYVEULSUWZQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S/c1-10-5-4-8-11-9(13-12-8)7-3-2-6-14-7/h2-3,6,10H,4-5H2,1H3,(H,11,12,13).
What are the key properties of N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine?
N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 208.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 62734149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).