N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide

C18H21N5O3 — CID 161209762

IUPACN'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide
SMILESCc1cc(C)cc(-c2ncn(/C=C\C(=O)NNC(=O)C3CCOC3)n2)c1
InChIInChI=1S/C18H21N5O3/c1-12-7-13(2)9-15(8-12)17-19-11-23(22-17)5-3-16(24)20-21-18(25)14-4-6-26-10-14/h3,5,7-9,11,14H,4,6,10H2,1-2H3,(H,20,24)(H,21,25)/b5-3-
InChIKeyDMWDTBPMVYNMOT-HYXAFXHYSA-N
MW355.40 g/mol
LogP1.22
Rot. Bonds4

About N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide

N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide (PubChem CID 161209762) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide.

Molecular Properties

Compound NameN'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide
PubChem CID161209762
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide
SMILESCc1cc(C)cc(-c2ncn(/C=C\C(=O)NNC(=O)C3CCOC3)n2)c1
InChIInChI=1S/C18H21N5O3/c1-12-7-13(2)9-15(8-12)17-19-11-23(22-17)5-3-16(24)20-21-18(25)14-4-6-26-10-14/h3,5,7-9,11,14H,4,6,10H2,1-2H3,(H,20,24)(H,21,25)/b5-3-
InChIKeyDMWDTBPMVYNMOT-HYXAFXHYSA-N
XLogP1.22
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-3-[3-[3-(pentafluoro-λ6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide
CID 146270594
N-(3,5-dimethylphenyl)oxolane-3-carboxamide
CID 47443287
(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide;(1-methylpiperidin-3-yl)methanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;sulfane
CID 158754774
N-(3,5-dimethylphenyl)-6-(oxolane-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126467627
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[1-(5-methylpyrimidin-2-yl)ethyl]prop-2-enamide
CID 123970454
(3R)-N-(5-methyl-1,2-oxazol-3-yl)oxolane-3-carboxamide
CID 27242204
N-(2-bromo-4-pyridinyl)oxolane-3-carboxamide
CID 130752406
N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]oxolane-3-carboxamide
CID 138989340
3,4-dimethyl-1-[(Z)-4-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-oxobut-3-enyl]-2H-pyrrol-5-one
CID 157301333
N-(2-amino-6-bromo-4-methylphenyl)oxolane-3-carboxamide
CID 116813691
N-(3-acetylphenyl)oxolane-3-carboxamide
CID 61276696
N-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxolane-3-carboxamide
CID 87050807

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide?
The IUPAC name of N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide (CID 161209762) is N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide.
What is the SMILES notation for N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide?
The canonical SMILES for N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide is Cc1cc(C)cc(-c2ncn(/C=C\C(=O)NNC(=O)C3CCOC3)n2)c1.
What is the InChIKey of N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide?
The InChIKey is DMWDTBPMVYNMOT-HYXAFXHYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-12-7-13(2)9-15(8-12)17-19-11-23(22-17)5-3-16(24)20-21-18(25)14-4-6-26-10-14/h3,5,7-9,11,14H,4,6,10H2,1-2H3,(H,20,24)(H,21,25)/b5-3-.
What are the key properties of N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide?
N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide has a molecular weight of 355.40 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enoyl]oxolane-3-carbohydrazide is sourced from PubChem (CID 161209762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).