2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide

C18H16ClN5O2 — CID 135552000

IUPAC2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide
SMILESCc1ccc(Cc2nnc(NNC(=O)c3ccccc3Cl)[nH]c2=O)cc1
InChIInChI=1S/C18H16ClN5O2/c1-11-6-8-12(9-7-11)10-15-17(26)20-18(23-21-15)24-22-16(25)13-4-2-3-5-14(13)19/h2-9H,10H2,1H3,(H,22,25)(H2,20,23,24,26)
InChIKeyDWLXQDGDFZPGDH-UHFFFAOYSA-N
MW369.81 g/mol
LogP2.47
Rot. Bonds5

About 2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide

2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide (PubChem CID 135552000) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is 2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide
PubChem CID135552000
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide
SMILESCc1ccc(Cc2nnc(NNC(=O)c3ccccc3Cl)[nH]c2=O)cc1
InChIInChI=1S/C18H16ClN5O2/c1-11-6-8-12(9-7-11)10-15-17(26)20-18(23-21-15)24-22-16(25)13-4-2-3-5-14(13)19/h2-9H,10H2,1H3,(H,22,25)(H2,20,23,24,26)
InChIKeyDWLXQDGDFZPGDH-UHFFFAOYSA-N
XLogP2.47
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N'-(6-ethyl-5-oxo-4H-1,2,4-triazin-3-yl)benzohydrazide
CID 136665953
N-[4-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]phenyl]acetamide
CID 135561138
N-(2-chlorophenyl)-2-[[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]acetamide
CID 135686541
ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]amino]benzoate
CID 135561070
6-benzyl-3-(2-but-1-enylhydrazinyl)-4H-1,2,4-triazin-5-one
CID 135682730
3-(3,4-dimethoxyanilino)-6-[(4-methylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561081
6-[(4-methylphenyl)methyl]-3-(4-nitroanilino)-4H-1,2,4-triazin-5-one
CID 135561155
3-(3-chloro-4-methylanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561047
3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one
CID 135594235
3-(ethylamino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135561208
6-benzyl-3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
CID 135774769
3-(4-chloro-2,5-dimethoxyanilino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
CID 136778560

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide?
The IUPAC name of 2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide (CID 135552000) is 2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide.
What is the SMILES notation for 2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide?
The canonical SMILES for 2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide is Cc1ccc(Cc2nnc(NNC(=O)c3ccccc3Cl)[nH]c2=O)cc1.
What is the InChIKey of 2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide?
The InChIKey is DWLXQDGDFZPGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-11-6-8-12(9-7-11)10-15-17(26)20-18(23-21-15)24-22-16(25)13-4-2-3-5-14(13)19/h2-9H,10H2,1H3,(H,22,25)(H2,20,23,24,26).
What are the key properties of 2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide?
2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide has a molecular weight of 369.81 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[6-[(4-methylphenyl)methyl]-5-oxo-4H-1,2,4-triazin-3-yl]benzohydrazide is sourced from PubChem (CID 135552000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).