2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine

C9H8Cl2N4S — CID 2818504

IUPAC2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine
SMILESCSc1nc(N)n(-c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C9H8Cl2N4S/c1-16-9-13-8(12)15(14-9)7-3-5(10)2-6(11)4-7/h2-4H,1H3,(H2,12,13,14)
InChIKeyMPHAUGVSNOVVLL-UHFFFAOYSA-N
MW275.16 g/mol
LogP2.88
Rot. Bonds2

About 2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine

2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine (PubChem CID 2818504) has the molecular formula C9H8Cl2N4S and a molecular weight of 275.16 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine
PubChem CID2818504
Molecular FormulaC9H8Cl2N4S
Molecular Weight275.16 g/mol
Exact Mass273.98
IUPAC Name2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine
SMILESCSc1nc(N)n(-c2cc(Cl)cc(Cl)c2)n1
InChIInChI=1S/C9H8Cl2N4S/c1-16-9-13-8(12)15(14-9)7-3-5(10)2-6(11)4-7/h2-4H,1H3,(H2,12,13,14)
InChIKeyMPHAUGVSNOVVLL-UHFFFAOYSA-N
XLogP2.88
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine?
The IUPAC name of 2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine (CID 2818504) is 2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine is CSc1nc(N)n(-c2cc(Cl)cc(Cl)c2)n1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine?
The InChIKey is MPHAUGVSNOVVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N4S/c1-16-9-13-8(12)15(14-9)7-3-5(10)2-6(11)4-7/h2-4H,1H3,(H2,12,13,14).
What are the key properties of 2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine?
2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine has a molecular weight of 275.16 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 2818504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).