1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde

C18H18ClN5O3 — CID 174495028

IUPAC1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde
SMILESCc1cc(CN2N=NN(C(C)c3ccccc3Cl)C2C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN5O3/c1-12-9-14(7-8-17(12)24(26)27)10-22-18(11-25)23(21-20-22)13(2)15-5-3-4-6-16(15)19/h3-9,11,13,18H,10H2,1-2H3
InChIKeyDSXSDOGDQCKSJC-UHFFFAOYSA-N
MW387.83 g/mol
LogP4.24
Rot. Bonds6

About 1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde

1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde (PubChem CID 174495028) has the molecular formula C18H18ClN5O3 and a molecular weight of 387.83 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde
PubChem CID174495028
Molecular FormulaC18H18ClN5O3
Molecular Weight387.83 g/mol
Exact Mass387.11
IUPAC Name1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde
SMILESCc1cc(CN2N=NN(C(C)c3ccccc3Cl)C2C=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN5O3/c1-12-9-14(7-8-17(12)24(26)27)10-22-18(11-25)23(21-20-22)13(2)15-5-3-4-6-16(15)19/h3-9,11,13,18H,10H2,1-2H3
InChIKeyDSXSDOGDQCKSJC-UHFFFAOYSA-N
XLogP4.24
TPSA91.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-chloro-4-(trifluoromethoxy)phenyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde
CID 174495048
N-[1-(2-chlorophenyl)ethyl]-5-methyl-4-nitropyridin-2-amine
CID 83268375
N-[1-(2-chlorophenyl)ethyl]-5-methyl-3-nitropyridin-2-amine
CID 66279384
4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene
CID 63203092
1-chloro-2-(1-nitroethyl)benzene
CID 21252639
6-[1-(2-chlorophenyl)ethylamino]-3-nitropyridine-2-carbonitrile
CID 103471461
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 8710365
2-(2-chlorophenyl)-4-methyl-5-nitropyridine
CID 166436309
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541
N-[(2-chlorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222892
N-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-3-methyl-4-nitroaniline
CID 60503979
N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-methyl-4-nitrobenzamide
CID 90623742

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde?
The IUPAC name of 1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde (CID 174495028) is 1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde is Cc1cc(CN2N=NN(C(C)c3ccccc3Cl)C2C=O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde?
The InChIKey is DSXSDOGDQCKSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O3/c1-12-9-14(7-8-17(12)24(26)27)10-22-18(11-25)23(21-20-22)13(2)15-5-3-4-6-16(15)19/h3-9,11,13,18H,10H2,1-2H3.
What are the key properties of 1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde?
1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde has a molecular weight of 387.83 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethyl]-4-[(3-methyl-4-nitrophenyl)methyl]-5H-tetrazole-5-carbaldehyde is sourced from PubChem (CID 174495028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).