methyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate

C17H17N5O2 — CID 5415147

IUPACmethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=N\n3cnnc3)c2C)cc1
InChIInChI=1S/C17H17N5O2/c1-12-8-15(9-20-21-10-18-19-11-21)13(2)22(12)16-6-4-14(5-7-16)17(23)24-3/h4-11H,1-3H3/b20-9-
InChIKeyKOSIKBMKZMCOFW-UKWGHVSLSA-N
MW323.36 g/mol
LogP2.35
Rot. Bonds4

About methyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate (PubChem CID 5415147) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate
PubChem CID5415147
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Namemethyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=N\n3cnnc3)c2C)cc1
InChIInChI=1S/C17H17N5O2/c1-12-8-15(9-20-21-10-18-19-11-21)13(2)22(12)16-6-4-14(5-7-16)17(23)24-3/h4-11H,1-3H3/b20-9-
InChIKeyKOSIKBMKZMCOFW-UKWGHVSLSA-N
XLogP2.35
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[2,5-dimethyl-3-[(E)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoic acid
CID 6859195
1-[4-[(3,5-Dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrole-2-carboxylic acid
CID 9800025
methyl 4-{2,5-dimethyl-3-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-1H-pyrrol-1-yl}benzoate
CID 5728288
4-[2,5-Dimethyl-3-(1,2,4-triazol-4-yliminomethyl)-1-pyrrolyl]benzoic acid
CID 6858377
ethyl 4-[2,5-dimethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrol-1-yl]benzoate
CID 71307855
Methyl 4-[3-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2118205
[2-[1-(3-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2672490
ethyl 4-[[2-[3-[(E)-1,2,4-triazol-4-yliminomethyl]indol-1-yl]acetyl]amino]benzoate
CID 162649566
methyl 4-[4-[3-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propyl]triazol-1-yl]benzoate
CID 168290393
Methyl 4-[4-[3-[5-(4-methylphenyl)tetrazol-2-yl]propyl]triazol-1-yl]benzoate
CID 168294750
Methyl 4-[5-[4-(dimethylamino)phenyl]-1,2,4-triazol-1-yl]benzoate
CID 4061961
methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 6900635

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate (CID 5415147) is methyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(/C=N\n3cnnc3)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate?
The InChIKey is KOSIKBMKZMCOFW-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-12-8-15(9-20-21-10-18-19-11-21)13(2)22(12)16-6-4-14(5-7-16)17(23)24-3/h4-11H,1-3H3/b20-9-.
What are the key properties of methyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate has a molecular weight of 323.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 5415147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).