2-(5-pentan-3-yltetrazol-1-yl)acetonitrile

C8H13N5 — CID 84759202

IUPAC2-(5-pentan-3-yltetrazol-1-yl)acetonitrile
SMILESCCC(CC)c1nnnn1CC#N
InChIInChI=1S/C8H13N5/c1-3-7(4-2)8-10-11-12-13(8)6-5-9/h7H,3-4,6H2,1-2H3
InChIKeyRMNJOTDCARLLIJ-UHFFFAOYSA-N
MW179.23 g/mol
LogP1.10
Rot. Bonds4

About 2-(5-pentan-3-yltetrazol-1-yl)acetonitrile

2-(5-pentan-3-yltetrazol-1-yl)acetonitrile (PubChem CID 84759202) has the molecular formula C8H13N5 and a molecular weight of 179.23 g/mol. Its IUPAC name is 2-(5-pentan-3-yltetrazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-pentan-3-yltetrazol-1-yl)acetonitrile
PubChem CID84759202
Molecular FormulaC8H13N5
Molecular Weight179.23 g/mol
Exact Mass179.12
IUPAC Name2-(5-pentan-3-yltetrazol-1-yl)acetonitrile
SMILESCCC(CC)c1nnnn1CC#N
InChIInChI=1S/C8H13N5/c1-3-7(4-2)8-10-11-12-13(8)6-5-9/h7H,3-4,6H2,1-2H3
InChIKeyRMNJOTDCARLLIJ-UHFFFAOYSA-N
XLogP1.10
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.23
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-propan-2-yltetrazol-1-yl)acetonitrile
CID 84759144
2-(5-pentan-3-yltetrazol-1-yl)ethanol
CID 84759475
3-methyl-4-(5-pentan-3-yltetrazol-1-yl)butanoic acid
CID 81071652
2-(1-methyltetrazol-5-yl)butan-1-amine
CID 83635435
4-(5-heptan-3-yltetrazol-1-yl)-3-methylbutanoic acid
CID 81070338
5-propan-2-yltetrazole-1-carbonitrile
CID 69034463
2-(5-propan-2-yltetrazol-1-yl)acetaldehyde
CID 91459465
N-ethyl-1-[1-(2-ethylbutyl)tetrazol-5-yl]ethanamine
CID 103087026
N-[4-[1-(cyanomethyl)tetrazol-5-yl]phenyl]acetamide
CID 84759174
1-[(5-heptan-3-yltetrazol-1-yl)methyl]cyclobutane-1-carboxylic acid
CID 115447217
1-pentyl-5-propan-2-yltetrazole
CID 69031680
2-[4-(hydroxymethyl)-5-propyltriazol-1-yl]acetonitrile
CID 82206393

Frequently Asked Questions

What is the IUPAC name of 2-(5-pentan-3-yltetrazol-1-yl)acetonitrile?
The IUPAC name of 2-(5-pentan-3-yltetrazol-1-yl)acetonitrile (CID 84759202) is 2-(5-pentan-3-yltetrazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-pentan-3-yltetrazol-1-yl)acetonitrile?
The canonical SMILES for 2-(5-pentan-3-yltetrazol-1-yl)acetonitrile is CCC(CC)c1nnnn1CC#N.
What is the InChIKey of 2-(5-pentan-3-yltetrazol-1-yl)acetonitrile?
The InChIKey is RMNJOTDCARLLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5/c1-3-7(4-2)8-10-11-12-13(8)6-5-9/h7H,3-4,6H2,1-2H3.
What are the key properties of 2-(5-pentan-3-yltetrazol-1-yl)acetonitrile?
2-(5-pentan-3-yltetrazol-1-yl)acetonitrile has a molecular weight of 179.23 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pentan-3-yltetrazol-1-yl)acetonitrile is sourced from PubChem (CID 84759202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).