N-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline

C13H12N4S — CID 75386379

IUPACN-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline
SMILESc1cc(NCc2ccsc2)cc(-c2ncn[nH]2)c1
InChIInChI=1S/C13H12N4S/c1-2-11(13-15-9-16-17-13)6-12(3-1)14-7-10-4-5-18-8-10/h1-6,8-9,14H,7H2,(H,15,16,17)
InChIKeySIWDERXWLOUBBY-UHFFFAOYSA-N
MW256.33 g/mol
LogP3.15
Rot. Bonds4

About N-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline

N-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline (PubChem CID 75386379) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is N-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline.

Molecular Properties

Compound NameN-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline
PubChem CID75386379
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC NameN-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline
SMILESc1cc(NCc2ccsc2)cc(-c2ncn[nH]2)c1
InChIInChI=1S/C13H12N4S/c1-2-11(13-15-9-16-17-13)6-12(3-1)14-7-10-4-5-18-8-10/h1-6,8-9,14H,7H2,(H,15,16,17)
InChIKeySIWDERXWLOUBBY-UHFFFAOYSA-N
XLogP3.15
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline?
The IUPAC name of N-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline (CID 75386379) is N-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline.
What is the SMILES notation for N-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline?
The canonical SMILES for N-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline is c1cc(NCc2ccsc2)cc(-c2ncn[nH]2)c1.
What is the InChIKey of N-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline?
The InChIKey is SIWDERXWLOUBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c1-2-11(13-15-9-16-17-13)6-12(3-1)14-7-10-4-5-18-8-10/h1-6,8-9,14H,7H2,(H,15,16,17).
What are the key properties of N-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline?
N-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline has a molecular weight of 256.33 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-3-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)aniline is sourced from PubChem (CID 75386379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).