3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline

C17H18N4OS — CID 71913380

IUPAC3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline
SMILESCS(=O)Cc1cccc(NCc2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C17H18N4OS/c1-23(22)13-14-6-5-7-15(10-14)18-11-16-12-19-21(20-16)17-8-3-2-4-9-17/h2-10,12,18H,11,13H2,1H3
InChIKeyQNOPUKOGMXPRKQ-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.76
Rot. Bonds6

About 3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline

3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline (PubChem CID 71913380) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline
PubChem CID71913380
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline
SMILESCS(=O)Cc1cccc(NCc2cnn(-c3ccccc3)n2)c1
InChIInChI=1S/C17H18N4OS/c1-23(22)13-14-6-5-7-15(10-14)18-11-16-12-19-21(20-16)17-8-3-2-4-9-17/h2-10,12,18H,11,13H2,1H3
InChIKeyQNOPUKOGMXPRKQ-UHFFFAOYSA-N
XLogP2.76
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The IUPAC name of 3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline (CID 71913380) is 3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline is CS(=O)Cc1cccc(NCc2cnn(-c3ccccc3)n2)c1.
What is the InChIKey of 3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline?
The InChIKey is QNOPUKOGMXPRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-23(22)13-14-6-5-7-15(10-14)18-11-16-12-19-21(20-16)17-8-3-2-4-9-17/h2-10,12,18H,11,13H2,1H3.
What are the key properties of 3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline?
3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline has a molecular weight of 326.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfinylmethyl)-N-[(2-phenyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 71913380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).