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

C16H14ClN5S — CID 6198711

IUPAC4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1NC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN5S/c17-14-5-3-12(4-6-14)2-1-9-19-22-15(20-21-16(22)23)13-7-10-18-11-8-13/h1-8,10-11,19H,9H2,(H,21,23)/b2-1+
InChIKeyLRRCQKYQOPJHOS-OWOJBTEDSA-N
MW343.84 g/mol
LogP3.91
Rot. Bonds5

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

4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 6198711) has the molecular formula C16H14ClN5S and a molecular weight of 343.84 g/mol. Its IUPAC name is 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID6198711
Molecular FormulaC16H14ClN5S
Molecular Weight343.84 g/mol
Exact Mass343.07
IUPAC Name4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccncc2)n1NC/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClN5S/c17-14-5-3-12(4-6-14)2-1-9-19-22-15(20-21-16(22)23)13-7-10-18-11-8-13/h1-8,10-11,19H,9H2,(H,21,23)/b2-1+
InChIKeyLRRCQKYQOPJHOS-OWOJBTEDSA-N
XLogP3.91
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 6198711) is 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccncc2)n1NC/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is LRRCQKYQOPJHOS-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H14ClN5S/c17-14-5-3-12(4-6-14)2-1-9-19-22-15(20-21-16(22)23)13-7-10-18-11-8-13/h1-8,10-11,19H,9H2,(H,21,23)/b2-1+.
What are the key properties of 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 343.84 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6198711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).