N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine

C17H17ClFN5O2 — CID 2985887

IUPACN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine
SMILESCOc1cc(CNc2nnnn2C)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C17H17ClFN5O2/c1-24-17(21-22-23-24)20-9-11-3-6-15(16(7-11)25-2)26-10-12-4-5-13(19)8-14(12)18/h3-8H,9-10H2,1-2H3,(H,20,21,23)
InChIKeyDJXSYWPWFPWFSJ-UHFFFAOYSA-N
MW377.81 g/mol
LogP3.20
Rot. Bonds7

About N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine

N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine (PubChem CID 2985887) has the molecular formula C17H17ClFN5O2 and a molecular weight of 377.81 g/mol. Its IUPAC name is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine
PubChem CID2985887
Molecular FormulaC17H17ClFN5O2
Molecular Weight377.81 g/mol
Exact Mass377.11
IUPAC NameN-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine
SMILESCOc1cc(CNc2nnnn2C)ccc1OCc1ccc(F)cc1Cl
InChIInChI=1S/C17H17ClFN5O2/c1-24-17(21-22-23-24)20-9-11-3-6-15(16(7-11)25-2)26-10-12-4-5-13(19)8-14(12)18/h3-8H,9-10H2,1-2H3,(H,20,21,23)
InChIKeyDJXSYWPWFPWFSJ-UHFFFAOYSA-N
XLogP3.20
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine?
The IUPAC name of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine (CID 2985887) is N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine.
What is the SMILES notation for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine?
The canonical SMILES for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine is COc1cc(CNc2nnnn2C)ccc1OCc1ccc(F)cc1Cl.
What is the InChIKey of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine?
The InChIKey is DJXSYWPWFPWFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN5O2/c1-24-17(21-22-23-24)20-9-11-3-6-15(16(7-11)25-2)26-10-12-4-5-13(19)8-14(12)18/h3-8H,9-10H2,1-2H3,(H,20,21,23).
What are the key properties of N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine?
N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine has a molecular weight of 377.81 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-methyltetrazol-5-amine is sourced from PubChem (CID 2985887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).