4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione

C11H11ClN4S — CID 6198702

IUPAC4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1NC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4S/c12-10-5-3-9(4-6-10)2-1-7-14-16-8-13-15-11(16)17/h1-6,8,14H,7H2,(H,15,17)/b2-1+
InChIKeyXMBYTNYOOIAOFM-OWOJBTEDSA-N
MW266.76 g/mol
LogP2.85
Rot. Bonds4

About 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione

4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione (PubChem CID 6198702) has the molecular formula C11H11ClN4S and a molecular weight of 266.76 g/mol. Its IUPAC name is 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione
PubChem CID6198702
Molecular FormulaC11H11ClN4S
Molecular Weight266.76 g/mol
Exact Mass266.04
IUPAC Name4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]ncn1NC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4S/c12-10-5-3-9(4-6-10)2-1-7-14-16-8-13-15-11(16)17/h1-6,8,14H,7H2,(H,15,17)/b2-1+
InChIKeyXMBYTNYOOIAOFM-OWOJBTEDSA-N
XLogP2.85
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.76
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione (CID 6198702) is 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione is S=c1[nH]ncn1NC/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione?
The InChIKey is XMBYTNYOOIAOFM-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H11ClN4S/c12-10-5-3-9(4-6-10)2-1-7-14-16-8-13-15-11(16)17/h1-6,8,14H,7H2,(H,15,17)/b2-1+.
What are the key properties of 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione?
4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione has a molecular weight of 266.76 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6198702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).