3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

C22H22N6OS — CID 9358767

IUPAC3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C22H22N6OS/c1-15(2)29-20-11-9-17(10-12-20)21-18(13-23-28-16(3)24-25-22(28)30)14-27(26-21)19-7-5-4-6-8-19/h4-15H,1-3H3,(H,25,30)/b23-13-
InChIKeyLTDFAVDUGREVRU-QRVIBDJDSA-N
MW418.53 g/mol
LogP4.77
Rot. Bonds6

About 3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9358767) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9358767
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCc1n[nH]c(=S)n1/N=C\c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C22H22N6OS/c1-15(2)29-20-11-9-17(10-12-20)21-18(13-23-28-16(3)24-25-22(28)30)14-27(26-21)19-7-5-4-6-8-19/h4-15H,1-3H3,(H,25,30)/b23-13-
InChIKeyLTDFAVDUGREVRU-QRVIBDJDSA-N
XLogP4.77
TPSA73.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.77
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'}

Analyze 3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(difluoromethoxy)phenyl]-4-[(1,3-diphenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3582553
4-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358787
4-[(Z)-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 8979507
3-[4-(difluoromethoxy)phenyl]-4-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 4642501
4-phenyl-3-(4-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 938443
3-(furan-2-yl)-4-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 8980197
5-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1391871
4-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295694
4-[(3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 2815975
4-[(E)-benzylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6887871
N-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 740208
2-methyl-3-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]quinazolin-4-one
CID 23350657

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9358767) is 3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is Cc1n[nH]c(=S)n1/N=C\c1cn(-c2ccccc2)nc1-c1ccc(OC(C)C)cc1.
What is the InChIKey of 3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is LTDFAVDUGREVRU-QRVIBDJDSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-15(2)29-20-11-9-17(10-12-20)21-18(13-23-28-16(3)24-25-22(28)30)14-27(26-21)19-7-5-4-6-8-19/h4-15H,1-3H3,(H,25,30)/b23-13-.
What are the key properties of 3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 418.53 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(Z)-[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9358767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).