pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate

C14H14N4O2 — CID 23541060

IUPACpent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate
SMILESC#CCCCOC(=O)c1ccc(-c2nnnn2C)cc1
InChIInChI=1S/C14H14N4O2/c1-3-4-5-10-20-14(19)12-8-6-11(7-9-12)13-15-16-17-18(13)2/h1,6-9H,4-5,10H2,2H3
InChIKeyFRAFDMMNMFLVDL-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.45
Rot. Bonds5

About pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate

pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate (PubChem CID 23541060) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate.

Molecular Properties

Compound Namepent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate
PubChem CID23541060
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Namepent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate
SMILESC#CCCCOC(=O)c1ccc(-c2nnnn2C)cc1
InChIInChI=1S/C14H14N4O2/c1-3-4-5-10-20-14(19)12-8-6-11(7-9-12)13-15-16-17-18(13)2/h1,6-9H,4-5,10H2,2H3
InChIKeyFRAFDMMNMFLVDL-UHFFFAOYSA-N
XLogP1.45
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-pyrrolidin-1-ylethyl 4-(1-methyltetrazol-5-yl)benzoate
CID 23540946
2-morpholin-4-ylethyl 4-(1-methyltetrazol-5-yl)benzoate
CID 58740461
2-amino-1-[4-(1-methyltetrazol-5-yl)phenyl]ethanone
CID 84785195
(3-methylphenyl)methyl 4-(1-methyltetrazol-5-yl)benzoate
CID 23541004
pent-4-ynyl 4-(4-nonoxyphenyl)benzoate
CID 101054054
hex-5-ynyl 4-chlorobenzoate
CID 154718815
pent-4-ynyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 100751045
hex-5-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939053
[4-(1-methyltetrazol-5-yl)phenyl]-piperidin-1-ylmethanone
CID 71688434
[4-(1-methyltetrazol-5-yl)phenyl]methanol
CID 84771469
[4-(1-methyltetrazol-5-yl)phenyl]methanamine
CID 82228462
ethyl 4-[[2-methoxy-5-(1-methyltetrazol-5-yl)phenyl]sulfonylamino]benzoate
CID 1204216

Frequently Asked Questions

What is the IUPAC name of pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate?
The IUPAC name of pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate (CID 23541060) is pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate.
What is the SMILES notation for pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate?
The canonical SMILES for pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate is C#CCCCOC(=O)c1ccc(-c2nnnn2C)cc1.
What is the InChIKey of pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate?
The InChIKey is FRAFDMMNMFLVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-3-4-5-10-20-14(19)12-8-6-11(7-9-12)13-15-16-17-18(13)2/h1,6-9H,4-5,10H2,2H3.
What are the key properties of pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate?
pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate has a molecular weight of 270.29 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pent-4-ynyl 4-(1-methyltetrazol-5-yl)benzoate is sourced from PubChem (CID 23541060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).