4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

C17H22N4O2S — CID 110508042

IUPAC4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCCCCCCOc1ccccc1/C=N\n1c(=O)cn[nH]c1=S
InChIInChI=1S/C17H22N4O2S/c1-2-3-4-5-8-11-23-15-10-7-6-9-14(15)12-19-21-16(22)13-18-20-17(21)24/h6-7,9-10,12-13H,2-5,8,11H2,1H3,(H,20,24)/b19-12-
InChIKeyHIXKERCMWLWDMO-UNOMPAQXSA-N
MW346.46 g/mol
LogP3.53
Rot. Bonds9

About 4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one

4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (PubChem CID 110508042) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
PubChem CID110508042
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
SMILESCCCCCCCOc1ccccc1/C=N\n1c(=O)cn[nH]c1=S
InChIInChI=1S/C17H22N4O2S/c1-2-3-4-5-8-11-23-15-10-7-6-9-14(15)12-19-21-16(22)13-18-20-17(21)24/h6-7,9-10,12-13H,2-5,8,11H2,1H3,(H,20,24)/b19-12-
InChIKeyHIXKERCMWLWDMO-UNOMPAQXSA-N
XLogP3.53
TPSA72.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339569
4-[(E)-(4-pentoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110338692
3-ethyl-4-[(E)-(2-hexoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 110339502
4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
CID 110521294
4-[(Z)-(2-butoxyphenyl)methylideneamino]-3-propan-2-yl-1H-1,2,4-triazole-5-thione
CID 7710603
4-[(E)-(3-propoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110340428
4-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110339245
3-sulfanylidene-4-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]-2H-1,2,4-triazin-5-one
CID 110507970
4-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537903
4-[(Z)-(3,4-diethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 112537895
4-[(Z)-(2-bromo-3,4-dimethoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 110508055
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 4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The IUPAC name of 4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one (CID 110508042) is 4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one.
What is the SMILES notation for 4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The canonical SMILES for 4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is CCCCCCCOc1ccccc1/C=N\n1c(=O)cn[nH]c1=S.
What is the InChIKey of 4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
The InChIKey is HIXKERCMWLWDMO-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-3-4-5-8-11-23-15-10-7-6-9-14(15)12-19-21-16(22)13-18-20-17(21)24/h6-7,9-10,12-13H,2-5,8,11H2,1H3,(H,20,24)/b19-12-.
What are the key properties of 4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one?
4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one has a molecular weight of 346.46 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(2-heptoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one is sourced from PubChem (CID 110508042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).