N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine

C14H20N4S — CID 46996542

IUPACN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine
SMILESC=CCN(Cc1ccc(C)s1)Cc1ncnn1CC
InChIInChI=1S/C14H20N4S/c1-4-8-17(9-13-7-6-12(3)19-13)10-14-15-11-16-18(14)5-2/h4,6-7,11H,1,5,8-10H2,2-3H3
InChIKeyATZFCHJNBGCJNT-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.86
Rot. Bonds7

About N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine

N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine (PubChem CID 46996542) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine
PubChem CID46996542
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC NameN-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine
SMILESC=CCN(Cc1ccc(C)s1)Cc1ncnn1CC
InChIInChI=1S/C14H20N4S/c1-4-8-17(9-13-7-6-12(3)19-13)10-14-15-11-16-18(14)5-2/h4,6-7,11H,1,5,8-10H2,2-3H3
InChIKeyATZFCHJNBGCJNT-UHFFFAOYSA-N
XLogP2.86
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine?
The IUPAC name of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine (CID 46996542) is N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine is C=CCN(Cc1ccc(C)s1)Cc1ncnn1CC.
What is the InChIKey of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine?
The InChIKey is ATZFCHJNBGCJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-4-8-17(9-13-7-6-12(3)19-13)10-14-15-11-16-18(14)5-2/h4,6-7,11H,1,5,8-10H2,2-3H3.
What are the key properties of N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine?
N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine has a molecular weight of 276.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(5-methylthiophen-2-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 46996542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).