5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine

C11H14N4O2S — CID 665146

IUPAC5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(S(=O)(=O)CCCc2ccccc2)n1
InChIInChI=1S/C11H14N4O2S/c12-10-13-11(15-14-10)18(16,17)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,12,13,14,15)
InChIKeyBNLLNNMRSKIGDN-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.79
Rot. Bonds5

About 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine

5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine (PubChem CID 665146) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine
PubChem CID665146
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine
SMILESNc1n[nH]c(S(=O)(=O)CCCc2ccccc2)n1
InChIInChI=1S/C11H14N4O2S/c12-10-13-11(15-14-10)18(16,17)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,12,13,14,15)
InChIKeyBNLLNNMRSKIGDN-UHFFFAOYSA-N
XLogP0.79
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine?
The IUPAC name of 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine (CID 665146) is 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine?
The canonical SMILES for 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine is Nc1n[nH]c(S(=O)(=O)CCCc2ccccc2)n1.
What is the InChIKey of 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine?
The InChIKey is BNLLNNMRSKIGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c12-10-13-11(15-14-10)18(16,17)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,12,13,14,15).
What are the key properties of 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine?
5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine has a molecular weight of 266.33 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenylpropylsulfonyl)-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 665146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).