butyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate

C16H19N3O2 — CID 122367383

IUPACbutyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate
SMILESC=C(C(=O)OCCCC)n1cc(-c2ccc(C)cc2)nn1
InChIInChI=1S/C16H19N3O2/c1-4-5-10-21-16(20)13(3)19-11-15(17-18-19)14-8-6-12(2)7-9-14/h6-9,11H,3-5,10H2,1-2H3
InChIKeyWTJRNMHIARBDMX-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.07
Rot. Bonds6

About butyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate

butyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate (PubChem CID 122367383) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is butyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namebutyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate
PubChem CID122367383
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Namebutyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate
SMILESC=C(C(=O)OCCCC)n1cc(-c2ccc(C)cc2)nn1
InChIInChI=1S/C16H19N3O2/c1-4-5-10-21-16(20)13(3)19-11-15(17-18-19)14-8-6-12(2)7-9-14/h6-9,11H,3-5,10H2,1-2H3
InChIKeyWTJRNMHIARBDMX-UHFFFAOYSA-N
XLogP3.07
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylphenyl)-1-(1-phenylethenyl)triazole
CID 132961816
ethyl 2-[4-(4-methoxyphenyl)triazol-1-yl]acetate
CID 135563871
1-(methylsulfanylmethyl)-4-(4-pentoxyphenyl)triazole
CID 132850270
2-butoxycarbonylprop-2-enoic acid
CID 18618552
butyl 2-hydroxyprop-2-enoate
CID 18317140
butyl 2-cyano-3,3-bis(4-methylphenyl)prop-2-enoate
CID 18721051
butyl 2-methylprop-2-enoate;1-ethenyl-4-methylbenzene;hexyl 2-methylidenebutanoate
CID 67896874
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-[(3-methylphenyl)methyl]prop-2-enoate
CID 62707188
butyl 3,3,4-tribromo-2-methylidenebutanoate
CID 19901791
butyl 2-[(4-methylphenyl)methylamino]acetate
CID 60679767
butyl 2-(1-aminotriazol-4-yl)acetate
CID 139911552

Frequently Asked Questions

What is the IUPAC name of butyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate?
The IUPAC name of butyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate (CID 122367383) is butyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate.
What is the SMILES notation for butyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate?
The canonical SMILES for butyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate is C=C(C(=O)OCCCC)n1cc(-c2ccc(C)cc2)nn1.
What is the InChIKey of butyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate?
The InChIKey is WTJRNMHIARBDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-4-5-10-21-16(20)13(3)19-11-15(17-18-19)14-8-6-12(2)7-9-14/h6-9,11H,3-5,10H2,1-2H3.
What are the key properties of butyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate?
butyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate has a molecular weight of 285.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-(4-methylphenyl)triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 122367383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).