3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C13H14N6S — CID 169343810

IUPAC3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCCSc1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C13H14N6S/c1-2-7-20-12-5-3-11(4-6-12)15-9-10(8-14)13-16-18-19-17-13/h3-6,9,15H,2,7H2,1H3,(H,16,17,18,19)
InChIKeyNLDDHZAYBMIALY-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.68
Rot. Bonds6

About 3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343810) has the molecular formula C13H14N6S and a molecular weight of 286.36 g/mol. Its IUPAC name is 3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343810
Molecular FormulaC13H14N6S
Molecular Weight286.36 g/mol
Exact Mass286.10
IUPAC Name3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESCCCSc1ccc(NC=C(C#N)c2nn[nH]n2)cc1
InChIInChI=1S/C13H14N6S/c1-2-7-20-12-5-3-11(4-6-12)15-9-10(8-14)13-16-18-19-17-13/h3-6,9,15H,2,7H2,1H3,(H,16,17,18,19)
InChIKeyNLDDHZAYBMIALY-UHFFFAOYSA-N
XLogP2.68
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343810) is 3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is CCCSc1ccc(NC=C(C#N)c2nn[nH]n2)cc1.
What is the InChIKey of 3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is NLDDHZAYBMIALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6S/c1-2-7-20-12-5-3-11(4-6-12)15-9-10(8-14)13-16-18-19-17-13/h3-6,9,15H,2,7H2,1H3,(H,16,17,18,19).
What are the key properties of 3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 286.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).