4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

C17H14N6OS — CID 8979507

IUPAC4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1cn(-c2ccccc2)nc1-c1ccco1
InChIInChI=1S/C17H14N6OS/c1-12-19-20-17(25)23(12)18-10-13-11-22(14-6-3-2-4-7-14)21-16(13)15-8-5-9-24-15/h2-11H,1H3,(H,20,25)/b18-10-
InChIKeyQJLOPEDYTDLWDN-ZDLGFXPLSA-N
MW350.41 g/mol
LogP3.58
Rot. Bonds4

About 4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione

4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (PubChem CID 8979507) has the molecular formula C17H14N6OS and a molecular weight of 350.41 g/mol. Its IUPAC name is 4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
PubChem CID8979507
Molecular FormulaC17H14N6OS
Molecular Weight350.41 g/mol
Exact Mass350.09
IUPAC Name4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1cn(-c2ccccc2)nc1-c1ccco1
InChIInChI=1S/C17H14N6OS/c1-12-19-20-17(25)23(12)18-10-13-11-22(14-6-3-2-4-7-14)21-16(13)15-8-5-9-24-15/h2-11H,1H3,(H,20,25)/b18-10-
InChIKeyQJLOPEDYTDLWDN-ZDLGFXPLSA-N
XLogP3.58
TPSA76.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8980197
3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358767
3-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-2-sulfanylidene-1H-quinazolin-4-one
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4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
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4-(furan-2-ylmethylideneamino)-3-methyl-1H-1,2,4-triazole-5-thione
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CID 668565
4-[(Z)-benzylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 5390462
3-(furan-2-yl)-4-[(Z)-(1-methylindol-3-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520923
3-(furan-2-yl)-4-[(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
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4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 2815975
3-[(2Z)-2-[[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135820843

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione (CID 8979507) is 4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C\c1cn(-c2ccccc2)nc1-c1ccco1.
What is the InChIKey of 4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
The InChIKey is QJLOPEDYTDLWDN-ZDLGFXPLSA-N. The full InChI is InChI=1S/C17H14N6OS/c1-12-19-20-17(25)23(12)18-10-13-11-22(14-6-3-2-4-7-14)21-16(13)15-8-5-9-24-15/h2-11H,1H3,(H,20,25)/b18-10-.
What are the key properties of 4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione has a molecular weight of 350.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 8979507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).