methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate

C14H12N6O3 — CID 108851617

IUPACmethyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ncn[nH]1
InChIInChI=1S/C14H12N6O3/c1-23-13(22)10-4-2-3-5-11(10)19-12(21)9(6-15)7-16-14-17-8-18-20-14/h2-5,7-8H,1H3,(H,19,21)(H2,16,17,18,20)/b9-7-
InChIKeyVNQPKBPRCAKADO-CLFYSBASSA-N
MW312.29 g/mol
LogP1.05
Rot. Bonds5

About methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate (PubChem CID 108851617) has the molecular formula C14H12N6O3 and a molecular weight of 312.29 g/mol. Its IUPAC name is methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate
PubChem CID108851617
Molecular FormulaC14H12N6O3
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC Namemethyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ncn[nH]1
InChIInChI=1S/C14H12N6O3/c1-23-13(22)10-4-2-3-5-11(10)19-12(21)9(6-15)7-16-14-17-8-18-20-14/h2-5,7-8H,1H3,(H,19,21)(H2,16,17,18,20)/b9-7-
InChIKeyVNQPKBPRCAKADO-CLFYSBASSA-N
XLogP1.05
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[(Z)-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enoyl]amino]benzoate
CID 108851529
(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822998
methyl 2-[[(Z)-2-cyano-3-(2,6-dimethylanilino)prop-2-enoyl]amino]benzoate
CID 108851673
methyl 2-[[(Z)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108851572
methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate
CID 108851620
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108850125
methyl 2-[[(Z)-3-[(2-aminobenzoyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851610
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108815180
methyl 2-[[(Z)-3-(3-chloropropylamino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851483
methyl 2-[[(Z)-3-(4-carbamoylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851626
methyl 2-[[(Z)-2-cyano-3-(cycloheptylamino)prop-2-enoyl]amino]benzoate
CID 108851634
(Z)-2-cyano-N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108851985

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate (CID 108851617) is methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C#N)=C\Nc1ncn[nH]1.
What is the InChIKey of methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate?
The InChIKey is VNQPKBPRCAKADO-CLFYSBASSA-N. The full InChI is InChI=1S/C14H12N6O3/c1-23-13(22)10-4-2-3-5-11(10)19-12(21)9(6-15)7-16-14-17-8-18-20-14/h2-5,7-8H,1H3,(H,19,21)(H2,16,17,18,20)/b9-7-.
What are the key properties of methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate?
methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate has a molecular weight of 312.29 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 108851617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).