N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline

C14H14N4S — CID 54866352

IUPACN-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESc1cc(Cn2cncn2)cc(NCc2ccsc2)c1
InChIInChI=1S/C14H14N4S/c1-2-12(8-18-11-15-10-17-18)6-14(3-1)16-7-13-4-5-19-9-13/h1-6,9-11,16H,7-8H2
InChIKeyNYILYWJFAOTIGY-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.00
Rot. Bonds5

About N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline

N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline (PubChem CID 54866352) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
PubChem CID54866352
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC NameN-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
SMILESc1cc(Cn2cncn2)cc(NCc2ccsc2)c1
InChIInChI=1S/C14H14N4S/c1-2-12(8-18-11-15-10-17-18)6-14(3-1)16-7-13-4-5-19-9-13/h1-6,9-11,16H,7-8H2
InChIKeyNYILYWJFAOTIGY-UHFFFAOYSA-N
XLogP3.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(thiadiazol-4-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866209
N-[(4-chlorothiophen-3-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 167803623
N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62345734
N-[(4,5-dibromofuran-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62084839
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 102834607
N-(cyclopropylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866198
N-[(3-fluorophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673353
N-[(3-bromophenyl)methyl]-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 43673352
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
4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenol
CID 23585512
N-(4-methylpentan-2-yl)-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 54866327

Frequently Asked Questions

What is the IUPAC name of N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The IUPAC name of N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline (CID 54866352) is N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline.
What is the SMILES notation for N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The canonical SMILES for N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline is c1cc(Cn2cncn2)cc(NCc2ccsc2)c1.
What is the InChIKey of N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
The InChIKey is NYILYWJFAOTIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-2-12(8-18-11-15-10-17-18)6-14(3-1)16-7-13-4-5-19-9-13/h1-6,9-11,16H,7-8H2.
What are the key properties of N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline?
N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline has a molecular weight of 270.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)aniline is sourced from PubChem (CID 54866352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).