3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide

C14H16ClN5O2 — CID 70565585

IUPAC3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide
SMILESCC(C)Oc1cc(Cl)cc(-c2ncn(C=CC(=O)NN)n2)c1
InChIInChI=1S/C14H16ClN5O2/c1-9(2)22-12-6-10(5-11(15)7-12)14-17-8-20(19-14)4-3-13(21)18-16/h3-9H,16H2,1-2H3,(H,18,21)
InChIKeyIOHONBZDGSGYPW-UHFFFAOYSA-N
MW321.77 g/mol
LogP1.85
Rot. Bonds5

About 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide

3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide (PubChem CID 70565585) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide.

Molecular Properties

Compound Name3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide
PubChem CID70565585
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Name3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide
SMILESCC(C)Oc1cc(Cl)cc(-c2ncn(C=CC(=O)NN)n2)c1
InChIInChI=1S/C14H16ClN5O2/c1-9(2)22-12-6-10(5-11(15)7-12)14-17-8-20(19-14)4-3-13(21)18-16/h3-9H,16H2,1-2H3,(H,18,21)
InChIKeyIOHONBZDGSGYPW-UHFFFAOYSA-N
XLogP1.85
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The IUPAC name of 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide (CID 70565585) is 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide.
What is the SMILES notation for 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The canonical SMILES for 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide is CC(C)Oc1cc(Cl)cc(-c2ncn(C=CC(=O)NN)n2)c1.
What is the InChIKey of 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The InChIKey is IOHONBZDGSGYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-9(2)22-12-6-10(5-11(15)7-12)14-17-8-20(19-14)4-3-13(21)18-16/h3-9H,16H2,1-2H3,(H,18,21).
What are the key properties of 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide?
3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide has a molecular weight of 321.77 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-5-propan-2-yloxyphenyl)-1,2,4-triazol-1-yl]prop-2-enehydrazide is sourced from PubChem (CID 70565585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).