methyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate

C15H16N4O3 — CID 97359464

IUPACmethyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1cnc(NC(=O)/C=C\c2cccc(C)c2)n1
InChIInChI=1S/C15H16N4O3/c1-11-4-3-5-12(8-11)6-7-13(20)17-15-16-10-19(18-15)9-14(21)22-2/h3-8,10H,9H2,1-2H3,(H,17,18,20)/b7-6-
InChIKeyNGFMABWKYYSPHH-SREVYHEPSA-N
MW300.32 g/mol
LogP1.41
Rot. Bonds5

About methyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate

methyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate (PubChem CID 97359464) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is methyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate
PubChem CID97359464
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Namemethyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate
SMILESCOC(=O)Cn1cnc(NC(=O)/C=C\c2cccc(C)c2)n1
InChIInChI=1S/C15H16N4O3/c1-11-4-3-5-12(8-11)6-7-13(20)17-15-16-10-19(18-15)9-14(21)22-2/h3-8,10H,9H2,1-2H3,(H,17,18,20)/b7-6-
InChIKeyNGFMABWKYYSPHH-SREVYHEPSA-N
XLogP1.41
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
methyl 3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]butanoate
CID 134015690
(E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide
CID 159880450
(E)-N-(4-acetamidophenyl)-3-(3-methylphenyl)prop-2-enamide
CID 26908907
(Z)-3-(3-methylphenyl)-N-phenylprop-2-enamide
CID 97305777
(E)-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-(3-methylphenyl)prop-2-enamide
CID 35334560
(E)-3-(3-methylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 31494703
2-methoxyethyl N-[3-[3-(3-methylphenyl)prop-2-enoylamino]phenyl]carbamate
CID 76870567
(E)-3-(3-methylphenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 112691304
(E)-3-(3-methylphenyl)-N-(2-phenylpyrimidin-5-yl)prop-2-enamide
CID 46457220
(E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 32624497
3-[3-(3-methylphenyl)prop-2-enoylamino]-1H-pyrazole-5-carboxylic acid
CID 78996490

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate?
The IUPAC name of methyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate (CID 97359464) is methyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate is COC(=O)Cn1cnc(NC(=O)/C=C\c2cccc(C)c2)n1.
What is the InChIKey of methyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate?
The InChIKey is NGFMABWKYYSPHH-SREVYHEPSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-11-4-3-5-12(8-11)6-7-13(20)17-15-16-10-19(18-15)9-14(21)22-2/h3-8,10H,9H2,1-2H3,(H,17,18,20)/b7-6-.
What are the key properties of methyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate?
methyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate has a molecular weight of 300.32 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]-1,2,4-triazol-1-yl]acetate is sourced from PubChem (CID 97359464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).