3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C19H15ClN4O2S — CID 9465522

IUPAC3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESC#CCOc1ccccc1/C=N\n1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C19H15ClN4O2S/c1-2-11-25-17-6-4-3-5-14(17)12-21-24-18(22-23-19(24)27)13-26-16-9-7-15(20)8-10-16/h1,3-10,12H,11,13H2,(H,23,27)/b21-12-
InChIKeyBHDSXOJWOKHUPF-MTJSOVHGSA-N
MW398.88 g/mol
LogP4.07
Rot. Bonds7

About 3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9465522) has the molecular formula C19H15ClN4O2S and a molecular weight of 398.88 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9465522
Molecular FormulaC19H15ClN4O2S
Molecular Weight398.88 g/mol
Exact Mass398.06
IUPAC Name3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESC#CCOc1ccccc1/C=N\n1c(COc2ccc(Cl)cc2)n[nH]c1=S
InChIInChI=1S/C19H15ClN4O2S/c1-2-11-25-17-6-4-3-5-14(17)12-21-24-18(22-23-19(24)27)13-26-16-9-7-15(20)8-10-16/h1,3-10,12H,11,13H2,(H,23,27)/b21-12-
InChIKeyBHDSXOJWOKHUPF-MTJSOVHGSA-N
XLogP4.07
TPSA64.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 54.07
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(4-methoxyphenyl)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9243948
4-[(2-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 939942
4-[(Z)-(2-methoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 5424550
4-[(E)-(4-chlorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6870063
4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521294
4-[(E)-(2-fluorophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 6866426
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(4-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9465587
4-[(2-bromophenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 1389532
3-[(4-chlorophenoxy)methyl]-4-[(2,4,6-trimethylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 23350340
4-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-ylphenoxy)methyl]-1H-1,2,4-triazole-5-thione
CID 135776674
3-ethyl-4-[(E)-(2-hexoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339502
3-benzyl-4-[(Z)-(2-ethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110520263

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9465522) is 3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is C#CCOc1ccccc1/C=N\n1c(COc2ccc(Cl)cc2)n[nH]c1=S.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is BHDSXOJWOKHUPF-MTJSOVHGSA-N. The full InChI is InChI=1S/C19H15ClN4O2S/c1-2-11-25-17-6-4-3-5-14(17)12-21-24-18(22-23-19(24)27)13-26-16-9-7-15(20)8-10-16/h1,3-10,12H,11,13H2,(H,23,27)/b21-12-.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 398.88 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-4-[(Z)-(2-prop-2-ynoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9465522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).