3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

C18H18ClN5OS — CID 9174709

IUPAC3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCN(CCO)c1ccc(/C=N\n2c(-c3ccccc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C18H18ClN5OS/c1-23(10-11-25)14-8-6-13(7-9-14)12-20-24-17(21-22-18(24)26)15-4-2-3-5-16(15)19/h2-9,12,25H,10-11H2,1H3,(H,22,26)/b20-12-
InChIKeyGVGWSZWGPGKRPA-NDENLUEZSA-N
MW387.90 g/mol
LogP3.57
Rot. Bonds6

About 3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione

3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 9174709) has the molecular formula C18H18ClN5OS and a molecular weight of 387.90 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID9174709
Molecular FormulaC18H18ClN5OS
Molecular Weight387.90 g/mol
Exact Mass387.09
IUPAC Name3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCN(CCO)c1ccc(/C=N\n2c(-c3ccccc3Cl)n[nH]c2=S)cc1
InChIInChI=1S/C18H18ClN5OS/c1-23(10-11-25)14-8-6-13(7-9-14)12-20-24-17(21-22-18(24)26)15-4-2-3-5-16(15)19/h2-9,12,25H,10-11H2,1H3,(H,22,26)/b20-12-
InChIKeyGVGWSZWGPGKRPA-NDENLUEZSA-N
XLogP3.57
TPSA69.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
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)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 7966152
3-(2-bromophenyl)-4-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6882678
3-(2-chlorophenyl)-4-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630468
3-(2-chlorophenyl)-4-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 135630445
3-(2-chlorophenyl)-4-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 1398369
3-(2-chlorophenyl)-4-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9174663
4-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885401
3-(2-chlorophenyl)-4-[(5-methylthiophen-2-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 951470
4-[(E)-benzylideneamino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6867331
4-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-3-(2-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 9183273
3-(2-chlorophenyl)-4-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9174704
3-(2-chlorophenyl)-4-(furan-2-ylmethylideneamino)-1H-1,2,4-triazole-5-thione
CID 950712

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione (CID 9174709) is 3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is CN(CCO)c1ccc(/C=N\n2c(-c3ccccc3Cl)n[nH]c2=S)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is GVGWSZWGPGKRPA-NDENLUEZSA-N. The full InChI is InChI=1S/C18H18ClN5OS/c1-23(10-11-25)14-8-6-13(7-9-14)12-20-24-17(21-22-18(24)26)15-4-2-3-5-16(15)19/h2-9,12,25H,10-11H2,1H3,(H,22,26)/b20-12-.
What are the key properties of 3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 387.90 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-4-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 9174709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).