N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

C14H14N4S2 — CID 43729213

IUPACN-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCc1ccsc1CNc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C14H14N4S2/c1-10-6-7-19-13(10)8-15-11-2-4-12(5-3-11)20-14-16-9-17-18-14/h2-7,9,15H,8H2,1H3,(H,16,17,18)
InChIKeyIMINPJFWCFTBIJ-UHFFFAOYSA-N
MW302.43 g/mol
LogP3.94
Rot. Bonds5

About N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline

N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (PubChem CID 43729213) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
PubChem CID43729213
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
SMILESCc1ccsc1CNc1ccc(Sc2ncn[nH]2)cc1
InChIInChI=1S/C14H14N4S2/c1-10-6-7-19-13(10)8-15-11-2-4-12(5-3-11)20-14-16-9-17-18-14/h2-7,9,15H,8H2,1H3,(H,16,17,18)
InChIKeyIMINPJFWCFTBIJ-UHFFFAOYSA-N
XLogP3.94
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline (CID 43729213) is N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is Cc1ccsc1CNc1ccc(Sc2ncn[nH]2)cc1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
The InChIKey is IMINPJFWCFTBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c1-10-6-7-19-13(10)8-15-11-2-4-12(5-3-11)20-14-16-9-17-18-14/h2-7,9,15H,8H2,1H3,(H,16,17,18).
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline?
N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline has a molecular weight of 302.43 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 43729213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).