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

C16H14Cl2N4S2 — CID 3919275

IUPAC3,5-bis[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccccc2Cl)nnc1SCc1ccccc1Cl
InChIInChI=1S/C16H14Cl2N4S2/c17-13-7-3-1-5-11(13)9-23-15-20-21-16(22(15)19)24-10-12-6-2-4-8-14(12)18/h1-8H,9-10,19H2
InChIKeyRAWNNZSLSYZAEW-UHFFFAOYSA-N
MW397.36 g/mol
LogP4.88
Rot. Bonds6

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

3,5-bis[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 3919275) has the molecular formula C16H14Cl2N4S2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 3,5-bis[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3,5-bis[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID3919275
Molecular FormulaC16H14Cl2N4S2
Molecular Weight397.36 g/mol
Exact Mass396.00
IUPAC Name3,5-bis[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccccc2Cl)nnc1SCc1ccccc1Cl
InChIInChI=1S/C16H14Cl2N4S2/c17-13-7-3-1-5-11(13)9-23-15-20-21-16(22(15)19)24-10-12-6-2-4-8-14(12)18/h1-8H,9-10,19H2
InChIKeyRAWNNZSLSYZAEW-UHFFFAOYSA-N
XLogP4.88
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3,5-bis[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 3919275) is 3,5-bis[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3,5-bis[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3,5-bis[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2ccccc2Cl)nnc1SCc1ccccc1Cl.
What is the InChIKey of 3,5-bis[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is RAWNNZSLSYZAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4S2/c17-13-7-3-1-5-11(13)9-23-15-20-21-16(22(15)19)24-10-12-6-2-4-8-14(12)18/h1-8H,9-10,19H2.
What are the key properties of 3,5-bis[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3,5-bis[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 397.36 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 3919275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).