N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine

C13H14N6S — CID 86797568

IUPACN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
SMILESCCn1cnnc1CNc1nc(-c2ccccc2)ns1
InChIInChI=1S/C13H14N6S/c1-2-19-9-15-17-11(19)8-14-13-16-12(18-20-13)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,16,18)
InChIKeyJSSJVPPYWLNDCN-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.43
Rot. Bonds5

About N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine (PubChem CID 86797568) has the molecular formula C13H14N6S and a molecular weight of 286.36 g/mol. Its IUPAC name is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
PubChem CID86797568
Molecular FormulaC13H14N6S
Molecular Weight286.36 g/mol
Exact Mass286.10
IUPAC NameN-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
SMILESCCn1cnnc1CNc1nc(-c2ccccc2)ns1
InChIInChI=1S/C13H14N6S/c1-2-19-9-15-17-11(19)8-14-13-16-12(18-20-13)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,16,18)
InChIKeyJSSJVPPYWLNDCN-UHFFFAOYSA-N
XLogP2.43
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine (CID 86797568) is N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine is CCn1cnnc1CNc1nc(-c2ccccc2)ns1.
What is the InChIKey of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
The InChIKey is JSSJVPPYWLNDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S/c1-2-19-9-15-17-11(19)8-14-13-16-12(18-20-13)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,16,18).
What are the key properties of N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine?
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine has a molecular weight of 286.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 86797568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).