4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione

C12H16N4S — CID 9358080

IUPAC4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1/N=C\[C@H]1CC=CCC1
InChIInChI=1S/C12H16N4S/c17-12-15-14-11(10-6-7-10)16(12)13-8-9-4-2-1-3-5-9/h1-2,8-10H,3-7H2,(H,15,17)/b13-8-/t9-/m0/s1
InChIKeyLZTXDXMXWHUYAW-LMRAXHDRSA-N
MW248.35 g/mol
LogP3.01
Rot. Bonds3

About 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione

4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione (PubChem CID 9358080) has the molecular formula C12H16N4S and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
PubChem CID9358080
Molecular FormulaC12H16N4S
Molecular Weight248.35 g/mol
Exact Mass248.11
IUPAC Name4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(C2CC2)n1/N=C\[C@H]1CC=CCC1
InChIInChI=1S/C12H16N4S/c17-12-15-14-11(10-6-7-10)16(12)13-8-9-4-2-1-3-5-9/h1-2,8-10H,3-7H2,(H,15,17)/b13-8-/t9-/m0/s1
InChIKeyLZTXDXMXWHUYAW-LMRAXHDRSA-N
XLogP3.01
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 7116054
3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465567
3-[(4-chlorophenoxy)methyl]-4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465564
3-cyclopropyl-4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575991
3-cyclopropyl-4-[(Z)-(3-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358177
3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358008
3-cyclohexyl-4-[(E)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858327
3-cyclopropyl-4-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135575985
3-cyclopropyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358173
3-cyclohexyl-4-[(E)-thiophen-2-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858332
3-cyclohexyl-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 668549
3-cyclohexyl-4-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 3842743

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione (CID 9358080) is 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(C2CC2)n1/N=C\[C@H]1CC=CCC1.
What is the InChIKey of 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LZTXDXMXWHUYAW-LMRAXHDRSA-N. The full InChI is InChI=1S/C12H16N4S/c17-12-15-14-11(10-6-7-10)16(12)13-8-9-4-2-1-3-5-9/h1-2,8-10H,3-7H2,(H,15,17)/b13-8-/t9-/m0/s1.
What are the key properties of 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione?
4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione has a molecular weight of 248.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9358080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).