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

C13H13ClN4 — CID 6508237

IUPAC(Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
SMILESCc1nnc(C)n1/N=C\C(Cl)=C/c1ccccc1
InChIInChI=1S/C13H13ClN4/c1-10-16-17-11(2)18(10)15-9-13(14)8-12-6-4-3-5-7-12/h3-9H,1-2H3/b13-8+,15-9-
InChIKeyHCGRPRORPQQUIS-FPLYRLCPSA-N
MW260.73 g/mol
LogP3.01
Rot. Bonds3

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

(Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine (PubChem CID 6508237) has the molecular formula C13H13ClN4 and a molecular weight of 260.73 g/mol. Its IUPAC name is (Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine.

Molecular Properties

Compound Name(Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
PubChem CID6508237
Molecular FormulaC13H13ClN4
Molecular Weight260.73 g/mol
Exact Mass260.08
IUPAC Name(Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
SMILESCc1nnc(C)n1/N=C\C(Cl)=C/c1ccccc1
InChIInChI=1S/C13H13ClN4/c1-10-16-17-11(2)18(10)15-9-13(14)8-12-6-4-3-5-7-12/h3-9H,1-2H3/b13-8+,15-9-
InChIKeyHCGRPRORPQQUIS-FPLYRLCPSA-N
XLogP3.01
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.73
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine with MolForge

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Related Compounds

(Z)-2-chloro-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine
CID 42620657
4-[(Z)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 6885190
(E,Z)-2-chloro-N-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 6880238
2-[[4-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-5-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 9240323
N-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(3-phenoxyphenyl)methanimine
CID 3242741
(E)-N-[4-[(E)-benzylideneamino]-5-methyl-1,2,4-triazol-3-yl]-1-phenylmethanimine
CID 172916281
(E,Z)-2-chloro-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 6878409
(Z,E)-N-(4-benzylpiperazin-4-ium-1-yl)-2-chloro-3-phenylprop-2-en-1-imine
CID 6861770
N-[(2-chloro-3-phenylprop-2-enylidene)amino]pyridin-2-amine
CID 5024735
(E,Z)-2-chloro-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
CID 6861821
(2-chloro-3,3-difluoroprop-1-enyl)benzene
CID 175913510
(Z,E)-2-chloro-N-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-3-phenylprop-2-en-1-imine
CID 6887514

Frequently Asked Questions

What is the IUPAC name of (Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine?
The IUPAC name of (Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine (CID 6508237) is (Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine.
What is the SMILES notation for (Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine?
The canonical SMILES for (Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine is Cc1nnc(C)n1/N=C\C(Cl)=C/c1ccccc1.
What is the InChIKey of (Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine?
The InChIKey is HCGRPRORPQQUIS-FPLYRLCPSA-N. The full InChI is InChI=1S/C13H13ClN4/c1-10-16-17-11(2)18(10)15-9-13(14)8-12-6-4-3-5-7-12/h3-9H,1-2H3/b13-8+,15-9-.
What are the key properties of (Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine?
(Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine has a molecular weight of 260.73 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,E)-2-chloro-N-(3,5-dimethyl-1,2,4-triazol-4-yl)-3-phenylprop-2-en-1-imine is sourced from PubChem (CID 6508237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).