propan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C15H16ClN3O3 — CID 53385915

IUPACpropan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOc1ccc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc1Cl
InChIInChI=1S/C15H16ClN3O3/c1-10(2)22-14(20)6-7-19-9-17-15(18-19)11-4-5-13(21-3)12(16)8-11/h4-10H,1-3H3/b7-6-
InChIKeySBXLDCDWEJFRQO-SREVYHEPSA-N
MW321.76 g/mol
LogP3.03
Rot. Bonds5

About propan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53385915) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53385915
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Namepropan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCOc1ccc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc1Cl
InChIInChI=1S/C15H16ClN3O3/c1-10(2)22-14(20)6-7-19-9-17-15(18-19)11-4-5-13(21-3)12(16)8-11/h4-10H,1-3H3/b7-6-
InChIKeySBXLDCDWEJFRQO-SREVYHEPSA-N
XLogP3.03
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53385915) is propan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is COc1ccc(-c2ncn(/C=C\C(=O)OC(C)C)n2)cc1Cl.
What is the InChIKey of propan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is SBXLDCDWEJFRQO-SREVYHEPSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-10(2)22-14(20)6-7-19-9-17-15(18-19)11-4-5-13(21-3)12(16)8-11/h4-10H,1-3H3/b7-6-.
What are the key properties of propan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 321.76 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-(3-chloro-4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53385915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).