2-benzyl-5-ethynyltetrazole

C10H8N4 — CID 146155453

IUPAC2-benzyl-5-ethynyltetrazole
SMILESC#Cc1nnn(Cc2ccccc2)n1
InChIInChI=1S/C10H8N4/c1-2-10-11-13-14(12-10)8-9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKeyKDOVPRSMERYMHS-UHFFFAOYSA-N
MW184.20 g/mol
LogP0.70
Rot. Bonds2

About 2-benzyl-5-ethynyltetrazole

2-benzyl-5-ethynyltetrazole (PubChem CID 146155453) has the molecular formula C10H8N4 and a molecular weight of 184.20 g/mol. Its IUPAC name is 2-benzyl-5-ethynyltetrazole.

Molecular Properties

Compound Name2-benzyl-5-ethynyltetrazole
PubChem CID146155453
Molecular FormulaC10H8N4
Molecular Weight184.20 g/mol
Exact Mass184.07
IUPAC Name2-benzyl-5-ethynyltetrazole
SMILESC#Cc1nnn(Cc2ccccc2)n1
InChIInChI=1S/C10H8N4/c1-2-10-11-13-14(12-10)8-9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKeyKDOVPRSMERYMHS-UHFFFAOYSA-N
XLogP0.70
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-ethynyl-1,2,4-triazole
CID 59238417
2-benzyl-5-(2-chlorophenyl)tetrazole
CID 4809386
(1R,2R)-1,2-bis(2-benzyltetrazol-5-yl)ethane-1,2-diol
CID 11268940
2-(2-benzyltetrazol-5-yl)propanenitrile
CID 84782732
2-benzyl-5-(2,2-dimethylpropyl)tetrazole
CID 69033394
2-amino-1-(2-benzyltetrazol-5-yl)ethanol
CID 84786669
2-[(3-chlorophenyl)methyl]-5-phenyltetrazole
CID 7278082
1-benzyl-3-ethynylindazole
CID 87472716
3-(2-benzyltetrazol-5-yl)pyridin-2-amine
CID 58399285
2-amino-1-(2-benzyltetrazol-5-yl)propan-1-one
CID 84794327
2-[(4-ethenylphenyl)methyl]-5-(2-phenylethyl)tetrazole
CID 172619805
1-benzyl-4-(3-ethynylphenyl)triazole
CID 132526695

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-ethynyltetrazole?
The IUPAC name of 2-benzyl-5-ethynyltetrazole (CID 146155453) is 2-benzyl-5-ethynyltetrazole.
What is the SMILES notation for 2-benzyl-5-ethynyltetrazole?
The canonical SMILES for 2-benzyl-5-ethynyltetrazole is C#Cc1nnn(Cc2ccccc2)n1.
What is the InChIKey of 2-benzyl-5-ethynyltetrazole?
The InChIKey is KDOVPRSMERYMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4/c1-2-10-11-13-14(12-10)8-9-6-4-3-5-7-9/h1,3-7H,8H2.
What are the key properties of 2-benzyl-5-ethynyltetrazole?
2-benzyl-5-ethynyltetrazole has a molecular weight of 184.20 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-ethynyltetrazole is sourced from PubChem (CID 146155453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).