4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline

C12H15ClN4S — CID 75496626

IUPAC4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline
SMILESCSCc1cc(NCc2cnnn2C)ccc1Cl
InChIInChI=1S/C12H15ClN4S/c1-17-11(7-15-16-17)6-14-10-3-4-12(13)9(5-10)8-18-2/h3-5,7,14H,6,8H2,1-2H3
InChIKeyWCULPHCDYIXPCA-UHFFFAOYSA-N
MW282.80 g/mol
LogP2.94
Rot. Bonds5

About 4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline

4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline (PubChem CID 75496626) has the molecular formula C12H15ClN4S and a molecular weight of 282.80 g/mol. Its IUPAC name is 4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline
PubChem CID75496626
Molecular FormulaC12H15ClN4S
Molecular Weight282.80 g/mol
Exact Mass282.07
IUPAC Name4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline
SMILESCSCc1cc(NCc2cnnn2C)ccc1Cl
InChIInChI=1S/C12H15ClN4S/c1-17-11(7-15-16-17)6-14-10-3-4-12(13)9(5-10)8-18-2/h3-5,7,14H,6,8H2,1-2H3
InChIKeyWCULPHCDYIXPCA-UHFFFAOYSA-N
XLogP2.94
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline (CID 75496626) is 4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline is CSCc1cc(NCc2cnnn2C)ccc1Cl.
What is the InChIKey of 4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline?
The InChIKey is WCULPHCDYIXPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4S/c1-17-11(7-15-16-17)6-14-10-3-4-12(13)9(5-10)8-18-2/h3-5,7,14H,6,8H2,1-2H3.
What are the key properties of 4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline?
4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline has a molecular weight of 282.80 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(methylsulfanylmethyl)-N-[(3-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 75496626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).