2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide

C13H14BrN5O — CID 56790493

IUPAC2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1nnnc1Cc1ccc(Br)cc1
InChIInChI=1S/C13H14BrN5O/c1-2-7-15-13(20)9-19-12(16-17-18-19)8-10-3-5-11(14)6-4-10/h2-6H,1,7-9H2,(H,15,20)
InChIKeyUIEFUHDYCWOVKR-UHFFFAOYSA-N
MW336.19 g/mol
LogP1.33
Rot. Bonds6

About 2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide

2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide (PubChem CID 56790493) has the molecular formula C13H14BrN5O and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide
PubChem CID56790493
Molecular FormulaC13H14BrN5O
Molecular Weight336.19 g/mol
Exact Mass335.04
IUPAC Name2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cn1nnnc1Cc1ccc(Br)cc1
InChIInChI=1S/C13H14BrN5O/c1-2-7-15-13(20)9-19-12(16-17-18-19)8-10-3-5-11(14)6-4-10/h2-6H,1,7-9H2,(H,15,20)
InChIKeyUIEFUHDYCWOVKR-UHFFFAOYSA-N
XLogP1.33
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)methylamino]-N-prop-2-enylacetamide
CID 115919828
3-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]propan-1-ol
CID 84759536
N-(4-bromophenyl)-2-(1-prop-2-enyltetrazol-5-yl)sulfanylacetamide
CID 9150680
N-[(4-chlorophenyl)methyl]-2-(5-ethyltetrazol-1-yl)acetamide
CID 47358220
N-[(4-bromophenyl)methyl]-2-(prop-2-enylamino)acetamide
CID 79285936
2-[5-(pyridin-4-ylmethyl)tetrazol-1-yl]acetic acid
CID 66040568
2-[5-(4-bromophenyl)tetrazol-1-yl]-N-methylacetamide
CID 9421929
(2S)-1-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-3-methylsulfanylpropan-2-ol
CID 99838689
4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one
CID 126824317
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 37406824
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-prop-2-enylacetamide
CID 2264372
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 3461138

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide (CID 56790493) is 2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)Cn1nnnc1Cc1ccc(Br)cc1.
What is the InChIKey of 2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide?
The InChIKey is UIEFUHDYCWOVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O/c1-2-7-15-13(20)9-19-12(16-17-18-19)8-10-3-5-11(14)6-4-10/h2-6H,1,7-9H2,(H,15,20).
What are the key properties of 2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide?
2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide has a molecular weight of 336.19 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-bromophenyl)methyl]tetrazol-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 56790493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).