(Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine

C13H13ClN4S — CID 42620657

IUPAC(Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
SMILESCSc1nnc(C)n1N=C/C(Cl)=C/c1ccccc1
InChIInChI=1S/C13H13ClN4S/c1-10-16-17-13(19-2)18(10)15-9-12(14)8-11-6-4-3-5-7-11/h3-9H,1-2H3/b12-8-,15-9?
InChIKeyIHCLLYSOYJUZCF-KEZZZWCQSA-N
MW292.80 g/mol
LogP3.42
Rot. Bonds4

About (Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine

(Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine (PubChem CID 42620657) has the molecular formula C13H13ClN4S and a molecular weight of 292.80 g/mol. Its IUPAC name is (Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name(Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
PubChem CID42620657
Molecular FormulaC13H13ClN4S
Molecular Weight292.80 g/mol
Exact Mass292.05
IUPAC Name(Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
SMILESCSc1nnc(C)n1N=C/C(Cl)=C/c1ccccc1
InChIInChI=1S/C13H13ClN4S/c1-10-16-17-13(19-2)18(10)15-9-12(14)8-11-6-4-3-5-7-11/h3-9H,1-2H3/b12-8-,15-9?
InChIKeyIHCLLYSOYJUZCF-KEZZZWCQSA-N
XLogP3.42
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.80
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
CID 6508237
(Z)-1-(4-fluorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521680
4-[(Z)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885190
2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240323
(Z)-1-(2,3-dichlorophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521657
(E,Z)-2-chloro-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 6880238
(E)-1-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 19588921
(Z)-1-(3-chloro-4-ethoxyphenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)methanimine
CID 110521595
(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[5-[(2-methylphenoxy)methyl]furan-2-yl]methanimine
CID 51851676
(Z)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-[2-[(4-methylphenyl)methoxy]phenyl]methanimine
CID 110521521
(Z,Z)-N-(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
CID 7710783
4-[(E)-benzylideneamino]-3-methylsulfanyl-6-phenyl-1,2,4-triazin-5-one
CID 13153535

Frequently Asked Questions

What is the IUPAC name of (Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine?
The IUPAC name of (Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine (CID 42620657) is (Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine.
What is the SMILES notation for (Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine?
The canonical SMILES for (Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine is CSc1nnc(C)n1N=C/C(Cl)=C/c1ccccc1.
What is the InChIKey of (Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine?
The InChIKey is IHCLLYSOYJUZCF-KEZZZWCQSA-N. The full InChI is InChI=1S/C13H13ClN4S/c1-10-16-17-13(19-2)18(10)15-9-12(14)8-11-6-4-3-5-7-11/h3-9H,1-2H3/b12-8-,15-9?.
What are the key properties of (Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine?
(Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine has a molecular weight of 292.80 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 42620657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).