N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline

C16H18N4S — CID 62345734

IUPACN-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCCc1ccc(CNc2cccc(Cn3cncn3)c2)s1
InChIInChI=1S/C16H18N4S/c1-2-15-6-7-16(21-15)9-18-14-5-3-4-13(8-14)10-20-12-17-11-19-20/h3-8,11-12,18H,2,9-10H2,1H3
InChIKeyGUBQRBHAVNSXOQ-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.56
Rot. Bonds6

About N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline

N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 62345734) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID62345734
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESCCc1ccc(CNc2cccc(Cn3cncn3)c2)s1
InChIInChI=1S/C16H18N4S/c1-2-15-6-7-16(21-15)9-18-14-5-3-4-13(8-14)10-20-12-17-11-19-20/h3-8,11-12,18H,2,9-10H2,1H3
InChIKeyGUBQRBHAVNSXOQ-UHFFFAOYSA-N
XLogP3.56
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 102834607
N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866209
N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866352
N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62084839
N-[(5-methylthiophen-2-yl)methyl]-3-(pyrazol-1-ylmethyl)aniline
CID 43738809
N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 167803623
N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866198
N-heptan-3-yl-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 63945937
3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 113397854
2,2-dimethyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
CID 61034736
2-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62446622
N-methyl-1-[5-(1,2,4-triazol-1-ylmethyl)thiophen-2-yl]methanamine
CID 107557738

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline (CID 62345734) is N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline is CCc1ccc(CNc2cccc(Cn3cncn3)c2)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is GUBQRBHAVNSXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-2-15-6-7-16(21-15)9-18-14-5-3-4-13(8-14)10-20-12-17-11-19-20/h3-8,11-12,18H,2,9-10H2,1H3.
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline?
N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 298.42 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 62345734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).