propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

C14H15ClN4O2 — CID 53386347

IUPACpropan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)ccc2N)n1
InChIInChI=1S/C14H15ClN4O2/c1-9(2)21-13(20)5-6-19-8-17-14(18-19)11-7-10(15)3-4-12(11)16/h3-9H,16H2,1-2H3/b6-5-
InChIKeyUOHWZGBOKNSMCI-WAYWQWQTSA-N
MW306.75 g/mol
LogP2.60
Rot. Bonds4

About propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 53386347) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID53386347
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Namepropan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)ccc2N)n1
InChIInChI=1S/C14H15ClN4O2/c1-9(2)21-13(20)5-6-19-8-17-14(18-19)11-7-10(15)3-4-12(11)16/h3-9H,16H2,1-2H3/b6-5-
InChIKeyUOHWZGBOKNSMCI-WAYWQWQTSA-N
XLogP2.60
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-[3-(2-aminophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 44589764
(Z)-isopropyl 3-(3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53359060
propan-2-yl (Z)-3-[3-(4-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385819
propan-2-yl (Z)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
CID 53386087
propan-2-yl (E)-4-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]but-2-enoate
CID 53386088
azetidin-3-yl (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386183
tert-butyl (Z)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503794
ethyl (E)-3-[3-(3-chloro-5-fluorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 89748716
ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589603
ethyl (E)-3-[5-(2-amino-5-chlorophenyl)tetrazol-2-yl]prop-2-enoate
CID 44589604
ethyl (Z)-3-[5-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 6474773
propan-2-yl (Z)-3-[3-(3,4-dichlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 53385868

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 53386347) is propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)ccc2N)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is UOHWZGBOKNSMCI-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-9(2)21-13(20)5-6-19-8-17-14(18-19)11-7-10(15)3-4-12(11)16/h3-9H,16H2,1-2H3/b6-5-.
What are the key properties of propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 306.75 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-(2-amino-5-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 53386347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).