1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one

C18H16Cl2N4O2 — CID 140803551

IUPAC1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C3CC3)c2COc2cc(Cl)ccc2Cl)c1=O
InChIInChI=1S/C18H16Cl2N4O2/c1-23-18(25)24(22-21-23)16-4-2-3-13(11-5-6-11)14(16)10-26-17-9-12(19)7-8-15(17)20/h2-4,7-9,11H,5-6,10H2,1H3
InChIKeyNWHQFUDJTJYVTH-UHFFFAOYSA-N
MW391.26 g/mol
LogP3.73
Rot. Bonds5

About 1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one

1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 140803551) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID140803551
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one
SMILESCn1nnn(-c2cccc(C3CC3)c2COc2cc(Cl)ccc2Cl)c1=O
InChIInChI=1S/C18H16Cl2N4O2/c1-23-18(25)24(22-21-23)16-4-2-3-13(11-5-6-11)14(16)10-26-17-9-12(19)7-8-15(17)20/h2-4,7-9,11H,5-6,10H2,1H3
InChIKeyNWHQFUDJTJYVTH-UHFFFAOYSA-N
XLogP3.73
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-cyclopropyl-2-[(2-ethylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719176
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803465
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803888
1-[3-cyclopropyl-2-[(2-fluoro-6-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 140719209
1-[2-[(2-cyclopropylphenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one
CID 140803799
1-[3-cyclopropyl-2-[(2-ethyl-4-sulfanylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 123342124
1-[2-[[2-chloro-4-(1,4-dimethylpyrazol-3-yl)phenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290432
1-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290438
1-[2-(chloromethyl)-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 126615595
1-[2-[(2-chlorophenoxy)methyl]-3-(2,2-difluorocyclopropyl)phenyl]-4-methyltetrazol-5-one
CID 140804002
1-[2-[[4-(cyclopropanecarbonyl)-2-methylphenoxy]methyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118290399
1-[3-cyclopropyl-2-[[4-(1,5-dimethylpyrazol-3-yl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121449841

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one (CID 140803551) is 1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one is Cn1nnn(-c2cccc(C3CC3)c2COc2cc(Cl)ccc2Cl)c1=O.
What is the InChIKey of 1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is NWHQFUDJTJYVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c1-23-18(25)24(22-21-23)16-4-2-3-13(11-5-6-11)14(16)10-26-17-9-12(19)7-8-15(17)20/h2-4,7-9,11H,5-6,10H2,1H3.
What are the key properties of 1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 391.26 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-2-[(2,5-dichlorophenoxy)methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 140803551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).