4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

C15H13N5S — CID 5425033

IUPAC4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N\n2c(-c3ccncc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H13N5S/c1-11-2-4-12(5-3-11)10-17-20-14(18-19-15(20)21)13-6-8-16-9-7-13/h2-10H,1H3,(H,19,21)/b17-10-
InChIKeySNBBGQVXDNUNDG-YVLHZVERSA-N
MW295.37 g/mol
LogP3.19
Rot. Bonds3

About 4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (PubChem CID 5425033) has the molecular formula C15H13N5S and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
PubChem CID5425033
Molecular FormulaC15H13N5S
Molecular Weight295.37 g/mol
Exact Mass295.09
IUPAC Name4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
SMILESCc1ccc(/C=N\n2c(-c3ccncc3)n[nH]c2=S)cc1
InChIInChI=1S/C15H13N5S/c1-11-2-4-12(5-3-11)10-17-20-14(18-19-15(20)21)13-6-8-16-9-7-13/h2-10H,1H3,(H,19,21)/b17-10-
InChIKeySNBBGQVXDNUNDG-YVLHZVERSA-N
XLogP3.19
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-4-(pyridin-4-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 668485
3-(4-methylphenyl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859281
4-[(Z)-(4-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5423312
4-[(E)-(4-bromophenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6864486
3-(4-methylphenyl)-4-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5390379
3-(4-ethoxyphenyl)-4-[(Z)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 5421051
4-[(3,4-dihydroxyphenyl)methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 885335
4-[(Z)-(3-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390409
4-[(E)-(3-methoxyphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6859269
4-[(E)-(4-methylphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 6859082
3-(4-fluorophenyl)-4-[(E)-(4-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6859156
4-[(1-methylpyrrol-2-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 931487

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione (CID 5425033) is 4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is Cc1ccc(/C=N\n2c(-c3ccncc3)n[nH]c2=S)cc1.
What is the InChIKey of 4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is SNBBGQVXDNUNDG-YVLHZVERSA-N. The full InChI is InChI=1S/C15H13N5S/c1-11-2-4-12(5-3-11)10-17-20-14(18-19-15(20)21)13-6-8-16-9-7-13/h2-10H,1H3,(H,19,21)/b17-10-.
What are the key properties of 4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione?
4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 295.37 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(4-methylphenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 5425033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).