3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine

C14H12BrN5S — CID 1412810

IUPAC3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(Br)cc2)nnc1-c1cccnc1
InChIInChI=1S/C14H12BrN5S/c15-12-5-3-10(4-6-12)9-21-14-19-18-13(20(14)16)11-2-1-7-17-8-11/h1-8H,9,16H2
InChIKeyMYZKFWIBJYLOGJ-UHFFFAOYSA-N
MW362.26 g/mol
LogP3.11
Rot. Bonds4

About 3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine

3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine (PubChem CID 1412810) has the molecular formula C14H12BrN5S and a molecular weight of 362.26 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
PubChem CID1412810
Molecular FormulaC14H12BrN5S
Molecular Weight362.26 g/mol
Exact Mass361.00
IUPAC Name3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(Br)cc2)nnc1-c1cccnc1
InChIInChI=1S/C14H12BrN5S/c15-12-5-3-10(4-6-12)9-21-14-19-18-13(20(14)16)11-2-1-7-17-8-11/h1-8H,9,16H2
InChIKeyMYZKFWIBJYLOGJ-UHFFFAOYSA-N
XLogP3.11
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine (CID 1412810) is 3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine is Nn1c(SCc2ccc(Br)cc2)nnc1-c1cccnc1.
What is the InChIKey of 3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The InChIKey is MYZKFWIBJYLOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN5S/c15-12-5-3-10(4-6-12)9-21-14-19-18-13(20(14)16)11-2-1-7-17-8-11/h1-8H,9,16H2.
What are the key properties of 3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine has a molecular weight of 362.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 1412810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).