N-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide

C18H17Cl2N5O2 — CID 3109945

IUPACN-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide
SMILESCOc1c(Cl)cc(Cl)cc1C(c1nnnn1-c1ccccc1C)N(C)C=O
InChIInChI=1S/C18H17Cl2N5O2/c1-11-6-4-5-7-15(11)25-18(21-22-23-25)16(24(2)10-26)13-8-12(19)9-14(20)17(13)27-3/h4-10,16H,1-3H3
InChIKeyPTJYLVLHNWLNJE-UHFFFAOYSA-N
MW406.27 g/mol
LogP3.46
Rot. Bonds6

About N-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide

N-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide (PubChem CID 3109945) has the molecular formula C18H17Cl2N5O2 and a molecular weight of 406.27 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide
PubChem CID3109945
Molecular FormulaC18H17Cl2N5O2
Molecular Weight406.27 g/mol
Exact Mass405.08
IUPAC NameN-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide
SMILESCOc1c(Cl)cc(Cl)cc1C(c1nnnn1-c1ccccc1C)N(C)C=O
InChIInChI=1S/C18H17Cl2N5O2/c1-11-6-4-5-7-15(11)25-18(21-22-23-25)16(24(2)10-26)13-8-12(19)9-14(20)17(13)27-3/h4-10,16H,1-3H3
InChIKeyPTJYLVLHNWLNJE-UHFFFAOYSA-N
XLogP3.46
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide?
The IUPAC name of N-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide (CID 3109945) is N-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide.
What is the SMILES notation for N-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide?
The canonical SMILES for N-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide is COc1c(Cl)cc(Cl)cc1C(c1nnnn1-c1ccccc1C)N(C)C=O.
What is the InChIKey of N-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide?
The InChIKey is PTJYLVLHNWLNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O2/c1-11-6-4-5-7-15(11)25-18(21-22-23-25)16(24(2)10-26)13-8-12(19)9-14(20)17(13)27-3/h4-10,16H,1-3H3.
What are the key properties of N-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide?
N-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide has a molecular weight of 406.27 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-methoxyphenyl)-[1-(2-methylphenyl)tetrazol-5-yl]methyl]-N-methylformamide is sourced from PubChem (CID 3109945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).