6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide

C25H21ClN6O3 — CID 46652914

IUPAC6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccc(Cl)cc2C1)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H21ClN6O3/c26-21-10-11-22-19(13-21)12-20(15-35-22)25(34)29-28-24(33)18-8-6-16(7-9-18)14-32-30-23(27-31-32)17-4-2-1-3-5-17/h1-11,13,20H,12,14-15H2,(H,28,33)(H,29,34)
InChIKeyKJZYYQLXKOFSME-UHFFFAOYSA-N
MW488.94 g/mol
LogP3.05
Rot. Bonds5

About 6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide

6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide (PubChem CID 46652914) has the molecular formula C25H21ClN6O3 and a molecular weight of 488.94 g/mol. Its IUPAC name is 6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide.

Molecular Properties

Compound Name6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
PubChem CID46652914
Molecular FormulaC25H21ClN6O3
Molecular Weight488.94 g/mol
Exact Mass488.14
IUPAC Name6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccc(Cl)cc2C1)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C25H21ClN6O3/c26-21-10-11-22-19(13-21)12-20(15-35-22)25(34)29-28-24(33)18-8-6-16(7-9-18)14-32-30-23(27-31-32)17-4-2-1-3-5-17/h1-11,13,20H,12,14-15H2,(H,28,33)(H,29,34)
InChIKeyKJZYYQLXKOFSME-UHFFFAOYSA-N
XLogP3.05
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-6-chloro-N'-(4-fluorobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8870613
N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]naphthalene-2-carbohydrazide
CID 24541843
6-chloro-N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 55414152
(3S)-6-chloro-N'-(2-chlorobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8870253
(3R)-6-chloro-N'-(4-nitrobenzoyl)-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 8869414
2,3-dichloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541848
N'-[2-(4-chlorophenyl)sulfanylacetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 55376043
5-bromo-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]pyridine-3-carbohydrazide
CID 27709879
N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 27709841
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
N'-[3-(3-chloro-4-methylphenyl)propanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 24586128
3-(dimethylamino)-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541850

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The IUPAC name of 6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide (CID 46652914) is 6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide.
What is the SMILES notation for 6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The canonical SMILES for 6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide is O=C(NNC(=O)C1COc2ccc(Cl)cc2C1)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1.
What is the InChIKey of 6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
The InChIKey is KJZYYQLXKOFSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O3/c26-21-10-11-22-19(13-21)12-20(15-35-22)25(34)29-28-24(33)18-8-6-16(7-9-18)14-32-30-23(27-31-32)17-4-2-1-3-5-17/h1-11,13,20H,12,14-15H2,(H,28,33)(H,29,34).
What are the key properties of 6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide?
6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide has a molecular weight of 488.94 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-3,4-dihydro-2H-chromene-3-carbohydrazide is sourced from PubChem (CID 46652914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).