4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline

C10H11ClN4S — CID 79528483

IUPAC4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
SMILESCn1ncnc1CSc1cc(Cl)ccc1N
InChIInChI=1S/C10H11ClN4S/c1-15-10(13-6-14-15)5-16-9-4-7(11)2-3-8(9)12/h2-4,6H,5,12H2,1H3
InChIKeySYFLZMISXTYULL-UHFFFAOYSA-N
MW254.75 g/mol
LogP2.34
Rot. Bonds3

About 4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline

4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline (PubChem CID 79528483) has the molecular formula C10H11ClN4S and a molecular weight of 254.75 g/mol. Its IUPAC name is 4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
PubChem CID79528483
Molecular FormulaC10H11ClN4S
Molecular Weight254.75 g/mol
Exact Mass254.04
IUPAC Name4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
SMILESCn1ncnc1CSc1cc(Cl)ccc1N
InChIInChI=1S/C10H11ClN4S/c1-15-10(13-6-14-15)5-16-9-4-7(11)2-3-8(9)12/h2-4,6H,5,12H2,1H3
InChIKeySYFLZMISXTYULL-UHFFFAOYSA-N
XLogP2.34
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.75
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79533626
4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylsulfanyl]aniline
CID 79527791
4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79141423
5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfinyl]aniline
CID 81176456
2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline
CID 79148048
4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79533081
4-chloro-2-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]aniline
CID 116519589
4-chloro-2-(2-methylprop-2-enylsulfanyl)aniline
CID 79528297
2-(3-chlorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propan-1-amine
CID 79443116
4-chloro-2-[(4-ethoxyphenyl)methylsulfanyl]aniline
CID 79528049
4-chloro-2-(furan-2-ylmethylsulfanyl)aniline
CID 79528052
4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline
CID 79527782

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline (CID 79528483) is 4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline is Cn1ncnc1CSc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
The InChIKey is SYFLZMISXTYULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4S/c1-15-10(13-6-14-15)5-16-9-4-7(11)2-3-8(9)12/h2-4,6H,5,12H2,1H3.
What are the key properties of 4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline?
4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline has a molecular weight of 254.75 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79528483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).