6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane

C17H21Cl2N5 — CID 70970290

IUPAC6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
SMILESCC(C)c1nnnn1CC12CNCCC1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C17H21Cl2N5/c1-11(2)15-21-22-23-24(15)10-16-8-17(16,5-6-20-9-16)12-3-4-13(18)14(19)7-12/h3-4,7,11,20H,5-6,8-10H2,1-2H3
InChIKeyIYUTUTQAPBTSKQ-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.42
Rot. Bonds4

About 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane

6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane (PubChem CID 70970290) has the molecular formula C17H21Cl2N5 and a molecular weight of 366.30 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
PubChem CID70970290
Molecular FormulaC17H21Cl2N5
Molecular Weight366.30 g/mol
Exact Mass365.12
IUPAC Name6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane
SMILESCC(C)c1nnnn1CC12CNCCC1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C17H21Cl2N5/c1-11(2)15-21-22-23-24(15)10-16-8-17(16,5-6-20-9-16)12-3-4-13(18)14(19)7-12/h3-4,7,11,20H,5-6,8-10H2,1-2H3
InChIKeyIYUTUTQAPBTSKQ-UHFFFAOYSA-N
XLogP3.42
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The IUPAC name of 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane (CID 70970290) is 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane is CC(C)c1nnnn1CC12CNCCC1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
The InChIKey is IYUTUTQAPBTSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N5/c1-11(2)15-21-22-23-24(15)10-16-8-17(16,5-6-20-9-16)12-3-4-13(18)14(19)7-12/h3-4,7,11,20H,5-6,8-10H2,1-2H3.
What are the key properties of 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane?
6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane has a molecular weight of 366.30 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 70970290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).