propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate

C16H19ClN4O3 — CID 58503800

IUPACpropan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)nc(OC(C)C)c2)n1
InChIInChI=1S/C16H19ClN4O3/c1-10(2)23-14-8-12(7-13(17)19-14)16-18-9-21(20-16)6-5-15(22)24-11(3)4/h5-11H,1-4H3/b6-5-
InChIKeyNVAAQCSTGRBAFE-WAYWQWQTSA-N
MW350.81 g/mol
LogP3.20
Rot. Bonds6

About propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate

propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 58503800) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID58503800
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Namepropan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)nc(OC(C)C)c2)n1
InChIInChI=1S/C16H19ClN4O3/c1-10(2)23-14-8-12(7-13(17)19-14)16-18-9-21(20-16)6-5-15(22)24-11(3)4/h5-11H,1-4H3/b6-5-
InChIKeyNVAAQCSTGRBAFE-WAYWQWQTSA-N
XLogP3.20
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(Z)-isopropyl 3-(3-(2-isopropoxy-6-(trifluoromethyl)pyridin-4-yl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53386231
(Z)-isopropyl 3-(3-(2-chloro-6-methoxypyridin-4-yl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53386232
propan-2-yl (Z)-3-[3-(2,6-dichloro-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503695
1-[(6-Chloro-2-pyridinyl)oxy]-4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12806814
1-[(6-Chloro-2-pyridinyl)oxy]-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 20473293
2-[(Z)-2-[3-[2-chloro-6-(trifluoromethoxy)pyridin-4-yl]-1,2,4-triazol-1-yl]ethenyl]-1,3,4-oxadiazole
CID 57524426
propan-2-yl (Z)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 58503865
propan-2-yl (E)-3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996698
Propan-2-yl 3-[3-[3-pyridin-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996701
propan-2-yl (E)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996966
Propan-2-yl 3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)-4-pyridinyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 66996967
(Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)pyridin-4-yl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 70563105

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate (CID 58503800) is propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)OC(=O)/C=C\n1cnc(-c2cc(Cl)nc(OC(C)C)c2)n1.
What is the InChIKey of propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is NVAAQCSTGRBAFE-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-10(2)23-14-8-12(7-13(17)19-14)16-18-9-21(20-16)6-5-15(22)24-11(3)4/h5-11H,1-4H3/b6-5-.
What are the key properties of propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate?
propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 350.81 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-3-[3-(2-chloro-6-propan-2-yloxy-4-pyridinyl)-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 58503800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).