N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline

C15H16N4OS — CID 43789960

IUPACN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline
SMILESCSCc1ccc(CNc2ccc(-n3nccn3)cc2)o1
InChIInChI=1S/C15H16N4OS/c1-21-11-15-7-6-14(20-15)10-16-12-2-4-13(5-3-12)19-17-8-9-18-19/h2-9,16H,10-11H2,1H3
InChIKeyCJXCDQREEYEMMZ-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.34
Rot. Bonds6

About N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline

N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline (PubChem CID 43789960) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline.

Molecular Properties

Compound NameN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline
PubChem CID43789960
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC NameN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline
SMILESCSCc1ccc(CNc2ccc(-n3nccn3)cc2)o1
InChIInChI=1S/C15H16N4OS/c1-21-11-15-7-6-14(20-15)10-16-12-2-4-13(5-3-12)19-17-8-9-18-19/h2-9,16H,10-11H2,1H3
InChIKeyCJXCDQREEYEMMZ-UHFFFAOYSA-N
XLogP3.34
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline?
The IUPAC name of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline (CID 43789960) is N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline.
What is the SMILES notation for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline?
The canonical SMILES for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline is CSCc1ccc(CNc2ccc(-n3nccn3)cc2)o1.
What is the InChIKey of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline?
The InChIKey is CJXCDQREEYEMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-21-11-15-7-6-14(20-15)10-16-12-2-4-13(5-3-12)19-17-8-9-18-19/h2-9,16H,10-11H2,1H3.
What are the key properties of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline?
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline has a molecular weight of 300.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-4-(triazol-2-yl)aniline is sourced from PubChem (CID 43789960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).