3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C18H24N4O2S — CID 9358106

IUPAC3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N\n2c(C3CC3)n[nH]c2=S)c(OCCC)c1
InChIInChI=1S/C18H24N4O2S/c1-3-9-23-15-8-7-14(16(11-15)24-10-4-2)12-19-22-17(13-5-6-13)20-21-18(22)25/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,21,25)/b19-12-
InChIKeyBLBNJGKMEFWYMO-UNOMPAQXSA-N
MW360.48 g/mol
LogP4.28
Rot. Bonds9

About 3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9358106) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is 3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9358106
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Name3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCCCOc1ccc(/C=N\n2c(C3CC3)n[nH]c2=S)c(OCCC)c1
InChIInChI=1S/C18H24N4O2S/c1-3-9-23-15-8-7-14(16(11-15)24-10-4-2)12-19-22-17(13-5-6-13)20-21-18(22)25/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,21,25)/b19-12-
InChIKeyBLBNJGKMEFWYMO-UNOMPAQXSA-N
XLogP4.28
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 9358815
3-cyclopropyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358173
4-[(Z)-(4-butoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 7454014
3-cyclopropyl-4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358209
3-cyclohexyl-4-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 136736787
2-[4-[(Z)-(3-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]phenoxy]acetic acid
CID 9357921
3-cyclopropyl-4-[(Z)-naphthalen-1-ylmethylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358008
3-cyclopropyl-4-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9358271
3-(3,5-dimethylpyrazol-1-yl)-4-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135767779
4-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9358388
4-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
CID 110520884
4-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-cyclohexyl-1H-1,2,4-triazole-5-thione
CID 1391287

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9358106) is 3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is CCCOc1ccc(/C=N\n2c(C3CC3)n[nH]c2=S)c(OCCC)c1.
What is the InChIKey of 3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is BLBNJGKMEFWYMO-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-3-9-23-15-8-7-14(16(11-15)24-10-4-2)12-19-22-17(13-5-6-13)20-21-18(22)25/h7-8,11-13H,3-6,9-10H2,1-2H3,(H,21,25)/b19-12-.
What are the key properties of 3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 360.48 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-4-[(Z)-(2,4-dipropoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9358106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).