5-(3-chloro-2-methylbutyl)-2-methyltetrazole

C7H13ClN4 — CID 107052382

IUPAC5-(3-chloro-2-methylbutyl)-2-methyltetrazole
SMILESCC(Cl)C(C)Cc1nnn(C)n1
InChIInChI=1S/C7H13ClN4/c1-5(6(2)8)4-7-9-11-12(3)10-7/h5-6H,4H2,1-3H3
InChIKeyYFLIBPWTJINYDD-UHFFFAOYSA-N
MW188.66 g/mol
LogP1.02
Rot. Bonds3

About 5-(3-chloro-2-methylbutyl)-2-methyltetrazole

5-(3-chloro-2-methylbutyl)-2-methyltetrazole (PubChem CID 107052382) has the molecular formula C7H13ClN4 and a molecular weight of 188.66 g/mol. Its IUPAC name is 5-(3-chloro-2-methylbutyl)-2-methyltetrazole.

Molecular Properties

Compound Name5-(3-chloro-2-methylbutyl)-2-methyltetrazole
PubChem CID107052382
Molecular FormulaC7H13ClN4
Molecular Weight188.66 g/mol
Exact Mass188.08
IUPAC Name5-(3-chloro-2-methylbutyl)-2-methyltetrazole
SMILESCC(Cl)C(C)Cc1nnn(C)n1
InChIInChI=1S/C7H13ClN4/c1-5(6(2)8)4-7-9-11-12(3)10-7/h5-6H,4H2,1-3H3
InChIKeyYFLIBPWTJINYDD-UHFFFAOYSA-N
XLogP1.02
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.66
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,3-dimethyl-4-(2-methyltetrazol-5-yl)butan-2-amine
CID 107044611
2-methyl-3-(2-methyltetrazol-5-yl)propan-1-ol
CID 107057756
5-(4-chloropentyl)-2-methyltetrazole
CID 107055052
3-methyl-2-[(2-methyltetrazol-5-yl)methyl]butan-1-amine
CID 107052807
3-methyl-2-[(2-methyltetrazol-5-yl)methyl]butan-1-ol
CID 107057781
4-chloro-3-methyl-N-[(2-methyltetrazol-5-yl)methyl]butan-2-amine
CID 107054190
N,4-dimethyl-1-(2-methyltetrazol-5-yl)pentan-3-amine
CID 107044605
1-cyclopropyl-3-(2-methyltetrazol-5-yl)propan-2-amine
CID 107050394
1-cyclobutyl-2-(2-methyltetrazol-5-yl)ethanamine
CID 107049334
1-cyclohexyl-2-(2-methyltetrazol-5-yl)ethanamine
CID 107048433
1-(2-methylpropylsulfanyl)-3-(2-methyltetrazol-5-yl)propan-2-ol
CID 107047829
1-(dimethylamino)-3-(2-methyltetrazol-5-yl)propan-2-ol
CID 107047966

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-methylbutyl)-2-methyltetrazole?
The IUPAC name of 5-(3-chloro-2-methylbutyl)-2-methyltetrazole (CID 107052382) is 5-(3-chloro-2-methylbutyl)-2-methyltetrazole.
What is the SMILES notation for 5-(3-chloro-2-methylbutyl)-2-methyltetrazole?
The canonical SMILES for 5-(3-chloro-2-methylbutyl)-2-methyltetrazole is CC(Cl)C(C)Cc1nnn(C)n1.
What is the InChIKey of 5-(3-chloro-2-methylbutyl)-2-methyltetrazole?
The InChIKey is YFLIBPWTJINYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN4/c1-5(6(2)8)4-7-9-11-12(3)10-7/h5-6H,4H2,1-3H3.
What are the key properties of 5-(3-chloro-2-methylbutyl)-2-methyltetrazole?
5-(3-chloro-2-methylbutyl)-2-methyltetrazole has a molecular weight of 188.66 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-methylbutyl)-2-methyltetrazole is sourced from PubChem (CID 107052382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).