3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C9H9ClN4S — CID 738006

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C9H9ClN4S/c10-7-3-1-6(2-4-7)5-15-9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14)
InChIKeyFCBMSTGDFPBEMI-UHFFFAOYSA-N
MW240.72 g/mol
LogP2.33
Rot. Bonds3

About 3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 738006) has the molecular formula C9H9ClN4S and a molecular weight of 240.72 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID738006
Molecular FormulaC9H9ClN4S
Molecular Weight240.72 g/mol
Exact Mass240.02
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESNc1nc(SCc2ccc(Cl)cc2)n[nH]1
InChIInChI=1S/C9H9ClN4S/c10-7-3-1-6(2-4-7)5-15-9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14)
InChIKeyFCBMSTGDFPBEMI-UHFFFAOYSA-N
XLogP2.33
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzylsulfanyl)-4H-1,2,4-triazol-3-amine
CID 737272
3-[(4-Chlorobenzyl)Thio]-1H-1,2,4-Triazole
CID 719011
3-[(2,6-dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732060
3-[(4-methylbenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 732053
3-[(4-fluorobenzyl)thio]-1H-1,2,4-triazol-5-amine
CID 934858
3-[(2,4-dichlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-amine
CID 737273
3-[(2-chlorobenzyl)sulfanyl]-1H-1,2,4-triazol-5-ylamine
CID 732052
3-[(2-chloro-6-fluorobenzyl)sulfanyl]-1H-1,2,4-triazole
CID 728266
5-[(4-chlorobenzyl)thio]-3-ethyl-1H-1,2,4-triazole
CID 724554
3-[(4-Chlorobenzyl)thio]-1,2,4-thiadiazol-5-amine
CID 847777
5-[(3,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine
CID 1211428
Stk727735
CID 685364

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 738006) is 3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is Nc1nc(SCc2ccc(Cl)cc2)n[nH]1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is FCBMSTGDFPBEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4S/c10-7-3-1-6(2-4-7)5-15-9-12-8(11)13-14-9/h1-4H,5H2,(H3,11,12,13,14).
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 240.72 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 738006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).