4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine

C13H14N6S — CID 114691001

IUPAC4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine
SMILESCCCNc1nsnc1-c1cnnn1-c1ccccc1
InChIInChI=1S/C13H14N6S/c1-2-8-14-13-12(16-20-17-13)11-9-15-18-19(11)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,17)
InChIKeyLSFFKIIXAZALLM-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.61
Rot. Bonds5

About 4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine

4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine (PubChem CID 114691001) has the molecular formula C13H14N6S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine.

Molecular Properties

Compound Name4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine
PubChem CID114691001
Molecular FormulaC13H14N6S
Molecular Weight286.36 g/mol
Exact Mass286.10
IUPAC Name4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine
SMILESCCCNc1nsnc1-c1cnnn1-c1ccccc1
InChIInChI=1S/C13H14N6S/c1-2-8-14-13-12(16-20-17-13)11-9-15-18-19(11)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,17)
InChIKeyLSFFKIIXAZALLM-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine?
The IUPAC name of 4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine (CID 114691001) is 4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine.
What is the SMILES notation for 4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine?
The canonical SMILES for 4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine is CCCNc1nsnc1-c1cnnn1-c1ccccc1.
What is the InChIKey of 4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine?
The InChIKey is LSFFKIIXAZALLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S/c1-2-8-14-13-12(16-20-17-13)11-9-15-18-19(11)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,14,17).
What are the key properties of 4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine?
4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine has a molecular weight of 286.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenyltriazol-4-yl)-N-propyl-1,2,5-thiadiazol-3-amine is sourced from PubChem (CID 114691001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).