N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide

C20H18ClN5O3 — CID 9085245

IUPACN'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H18ClN5O3/c1-29-18-9-7-15(21)11-17(18)20(28)24-23-19(27)10-8-16-13-26(25-22-16)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,23,27)(H,24,28)/b10-8+
InChIKeyREQPPDUCFLHVNS-CSKARUKUSA-N
MW411.85 g/mol
LogP2.46
Rot. Bonds6

About N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide

N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide (PubChem CID 9085245) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide
PubChem CID9085245
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC NameN'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)/C=C/c1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H18ClN5O3/c1-29-18-9-7-15(21)11-17(18)20(28)24-23-19(27)10-8-16-13-26(25-22-16)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,23,27)(H,24,28)/b10-8+
InChIKeyREQPPDUCFLHVNS-CSKARUKUSA-N
XLogP2.46
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 52.46
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

(E)-3-(1-benzyltriazol-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9083294
methyl 2-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-4,5-dimethoxybenzoate
CID 26694556
(E)-3-(1-benzyltriazol-4-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 8529750
(E)-3-(1-benzyltriazol-4-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
CID 9083786
(E)-3-(1-benzyltriazol-4-yl)-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]prop-2-enamide
CID 9142296
5-chloro-N'-[(E)-3-(2-chlorophenyl)prop-2-enoyl]-2-methoxybenzohydrazide
CID 24636069
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(3-chlorophenyl)thiourea
CID 9088040
(E)-3-(1-benzyltriazol-4-yl)-N-[(3-methoxyphenyl)methyl]prop-2-enamide
CID 9088188
N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-4-(diethylamino)benzohydrazide
CID 8968723
(E)-3-(1-benzyltriazol-4-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 18168449
1-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-tert-butylthiourea
CID 9088915
(E)-3-(1-benzyltriazol-4-yl)-N'-[2-(2,6-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 9087576

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide?
The IUPAC name of N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide (CID 9085245) is N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide.
What is the SMILES notation for N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide?
The canonical SMILES for N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide is COc1ccc(Cl)cc1C(=O)NNC(=O)/C=C/c1cn(Cc2ccccc2)nn1.
What is the InChIKey of N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide?
The InChIKey is REQPPDUCFLHVNS-CSKARUKUSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-29-18-9-7-15(21)11-17(18)20(28)24-23-19(27)10-8-16-13-26(25-22-16)12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,23,27)(H,24,28)/b10-8+.
What are the key properties of N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide?
N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide has a molecular weight of 411.85 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]-5-chloro-2-methoxybenzohydrazide is sourced from PubChem (CID 9085245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).