4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

C16H16N6S — CID 6404081

IUPAC4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1/C=N\n1c(-c2n[nH]c3c2CCC3)n[nH]c1=S
InChIInChI=1S/C16H16N6S/c1-10-5-2-3-6-11(10)9-17-22-15(20-21-16(22)23)14-12-7-4-8-13(12)18-19-14/h2-3,5-6,9H,4,7-8H2,1H3,(H,18,19)(H,21,23)/b17-9-
InChIKeySPGWJQAQPIPLQY-MFOYZWKCSA-N
MW324.41 g/mol
LogP3.01
Rot. Bonds3

About 4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione

4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 6404081) has the molecular formula C16H16N6S and a molecular weight of 324.41 g/mol. Its IUPAC name is 4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID6404081
Molecular FormulaC16H16N6S
Molecular Weight324.41 g/mol
Exact Mass324.12
IUPAC Name4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1/C=N\n1c(-c2n[nH]c3c2CCC3)n[nH]c1=S
InChIInChI=1S/C16H16N6S/c1-10-5-2-3-6-11(10)9-17-22-15(20-21-16(22)23)14-12-7-4-8-13(12)18-19-14/h2-3,5-6,9H,4,7-8H2,1H3,(H,18,19)(H,21,23)/b17-9-
InChIKeySPGWJQAQPIPLQY-MFOYZWKCSA-N
XLogP3.01
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
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

4-[(2,3-dimethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1401000
2-[2-[(Z)-[5-sulfanylidene-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazol-4-yl]iminomethyl]phenoxy]acetic acid
CID 6407503
4-[(E)-(2,4-dichlorophenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6860662
4-(furan-2-ylmethylideneamino)-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1397011
4-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6405432
4-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6890052
4-[(4-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1400914
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 6860718
3-(2,4-dichlorophenyl)-4-[(2-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1384332
4-[(2-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 1419287
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
4-[(2-fluorophenyl)methylideneamino]-3-(5-methyl-1H-pyrazol-3-yl)-1H-1,2,4-triazole-5-thione
CID 1416645

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione (CID 6404081) is 4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is Cc1ccccc1/C=N\n1c(-c2n[nH]c3c2CCC3)n[nH]c1=S.
What is the InChIKey of 4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is SPGWJQAQPIPLQY-MFOYZWKCSA-N. The full InChI is InChI=1S/C16H16N6S/c1-10-5-2-3-6-11(10)9-17-22-15(20-21-16(22)23)14-12-7-4-8-13(12)18-19-14/h2-3,5-6,9H,4,7-8H2,1H3,(H,18,19)(H,21,23)/b17-9-.
What are the key properties of 4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione?
4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 324.41 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-methylphenyl)methylideneamino]-3-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6404081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).