1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one

C23H27ClN4O — CID 147723143

IUPAC1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1cc(-c2ccc(Cl)cc2)cc(-n2nnnc2C(C)(C)C)c1
InChIInChI=1S/C23H27ClN4O/c1-22(2,3)14-20(29)17-11-16(15-7-9-18(24)10-8-15)12-19(13-17)28-21(23(4,5)6)25-26-27-28/h7-13H,14H2,1-6H3
InChIKeyGWYVQHAUKQSMFT-UHFFFAOYSA-N
MW410.95 g/mol
LogP5.90
Rot. Bonds4

About 1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one

1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one (PubChem CID 147723143) has the molecular formula C23H27ClN4O and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one
PubChem CID147723143
Molecular FormulaC23H27ClN4O
Molecular Weight410.95 g/mol
Exact Mass410.19
IUPAC Name1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1cc(-c2ccc(Cl)cc2)cc(-n2nnnc2C(C)(C)C)c1
InChIInChI=1S/C23H27ClN4O/c1-22(2,3)14-20(29)17-11-16(15-7-9-18(24)10-8-15)12-19(13-17)28-21(23(4,5)6)25-26-27-28/h7-13H,14H2,1-6H3
InChIKeyGWYVQHAUKQSMFT-UHFFFAOYSA-N
XLogP5.90
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.95
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(5-tert-butyltetrazol-1-yl)-5-(3,4-difluorophenyl)phenyl]-3-cyclopropyl-3-methylbutan-1-one
CID 148949070
N-tert-butyl-3-(4-chlorophenyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]benzamide
CID 122640864
3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 122640797
3-(5-tert-butyltetrazol-1-yl)-N-(2-cyanopropan-2-yl)-5-(4-fluorophenyl)benzamide
CID 122640848
3-(5-tert-butyltetrazol-1-yl)-N-(2-cyclopropylpropan-2-yl)-5-(4-fluorophenyl)benzamide
CID 122640815
3-(5-tert-butyltetrazol-1-yl)-5-(4-cyclopropylphenyl)-N-(2-cyclopropylpropan-2-yl)benzamide;3-(5-tert-butyltetrazol-1-yl)-N-(2-cyclopropylpropan-2-yl)-5-(3,4-difluorophenyl)benzamide
CID 159433850
3-(5-tert-butyltetrazol-1-yl)-5-(4-methylphenyl)-N-(1-morpholin-4-ylpropan-2-yl)benzamide
CID 76643046
4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid
CID 62075853
3-(4-methylphenyl)-5-(5-propyltetrazol-1-yl)benzoic acid
CID 69004448
3-(5-methyltetrazol-1-yl)-5-phenylbenzoic acid
CID 151002754
2-[4-(5-tert-butyltetrazol-1-yl)phenyl]acetic acid
CID 55034253
3-(5-propan-2-yltetrazol-1-yl)-5-(4-sulfanylphenyl)benzoic acid
CID 157474452

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one (CID 147723143) is 1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1cc(-c2ccc(Cl)cc2)cc(-n2nnnc2C(C)(C)C)c1.
What is the InChIKey of 1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one?
The InChIKey is GWYVQHAUKQSMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O/c1-22(2,3)14-20(29)17-11-16(15-7-9-18(24)10-8-15)12-19(13-17)28-21(23(4,5)6)25-26-27-28/h7-13H,14H2,1-6H3.
What are the key properties of 1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one?
1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one has a molecular weight of 410.95 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-tert-butyltetrazol-1-yl)-5-(4-chlorophenyl)phenyl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 147723143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).