2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione

C19H24N8S — CID 135867801

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione
SMILESCc1[nH]ncc1/C=N/n1c(-c2ccccc2)nn(CN2CCN(C)CC2)c1=S
InChIInChI=1S/C19H24N8S/c1-15-17(12-20-22-15)13-21-27-18(16-6-4-3-5-7-16)23-26(19(27)28)14-25-10-8-24(2)9-11-25/h3-7,12-13H,8-11,14H2,1-2H3,(H,20,22)/b21-13+
InChIKeyAEHNHVMETFCFFF-FYJGNVAPSA-N
MW396.52 g/mol
LogP2.20
Rot. Bonds5

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

2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione (PubChem CID 135867801) has the molecular formula C19H24N8S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione
PubChem CID135867801
Molecular FormulaC19H24N8S
Molecular Weight396.52 g/mol
Exact Mass396.18
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione
SMILESCc1[nH]ncc1/C=N/n1c(-c2ccccc2)nn(CN2CCN(C)CC2)c1=S
InChIInChI=1S/C19H24N8S/c1-15-17(12-20-22-15)13-21-27-18(16-6-4-3-5-7-16)23-26(19(27)28)14-25-10-8-24(2)9-11-25/h3-7,12-13H,8-11,14H2,1-2H3,(H,20,22)/b21-13+
InChIKeyAEHNHVMETFCFFF-FYJGNVAPSA-N
XLogP2.20
TPSA70.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

4-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-3-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazole-5-thione
CID 6891709
4-{[(E)-(2-methylphenyl)methylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6860708
4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6866727
4-{[(1E,2Z)-2-chloro-3-phenylprop-2-en-1-ylidene]amino}-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6869278
4-{[(1E,2E)-2-methyl-3-phenylprop-2-en-1-ylidene]amino}-5-(5-methyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6891884
4-{[(E)-(3-methylphenyl)methylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6860791
4-{[(1E,2E)-3-phenylprop-2-en-1-ylidene]amino}-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6869039
4-benzyl-5-[(3-methyl-1H-pyrazol-1-yl)methyl]-4H-1,2,4-triazole-3-thiol
CID 4610881
4-{[(E)-phenylmethylidene]amino}-5-(5-phenyl-1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 6860734
3-(5-methyl-1H-pyrazol-3-yl)-4-[[(E)-3-phenylprop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6866073
4-(4-benzyl-1H-pyrazol-5-yl)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]piperidine
CID 56751179
5-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]-1,2,4-triazole-3-thione
CID 135867798

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione (CID 135867801) is 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione is Cc1[nH]ncc1/C=N/n1c(-c2ccccc2)nn(CN2CCN(C)CC2)c1=S.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione?
The InChIKey is AEHNHVMETFCFFF-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H24N8S/c1-15-17(12-20-22-15)13-21-27-18(16-6-4-3-5-7-16)23-26(19(27)28)14-25-10-8-24(2)9-11-25/h3-7,12-13H,8-11,14H2,1-2H3,(H,20,22)/b21-13+.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione?
2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione has a molecular weight of 396.52 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-4-[(E)-(5-methyl-1H-pyrazol-4-yl)methylideneamino]-5-phenyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 135867801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).