3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole

C10H11N5O — CID 84759976

IUPAC3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole
SMILESC#CCn1nnnc1Cc1c(C)noc1C
InChIInChI=1S/C10H11N5O/c1-4-5-15-10(11-13-14-15)6-9-7(2)12-16-8(9)3/h1H,5-6H2,2-3H3
InChIKeyNWVCAGSQBHJEMB-UHFFFAOYSA-N
MW217.23 g/mol
LogP0.50
Rot. Bonds3

About 3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole

3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole (PubChem CID 84759976) has the molecular formula C10H11N5O and a molecular weight of 217.23 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole
PubChem CID84759976
Molecular FormulaC10H11N5O
Molecular Weight217.23 g/mol
Exact Mass217.10
IUPAC Name3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole
SMILESC#CCn1nnnc1Cc1c(C)noc1C
InChIInChI=1S/C10H11N5O/c1-4-5-15-10(11-13-14-15)6-9-7(2)12-16-8(9)3/h1H,5-6H2,2-3H3
InChIKeyNWVCAGSQBHJEMB-UHFFFAOYSA-N
XLogP0.50
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]tetrazol-5-yl]acetic acid
CID 84758799
(3,5-dimethyl-1,2-oxazol-4-yl)methanethiol
CID 2507881
4-(2,2-dimethylbut-3-ynyl)-3,5-dimethyl-1,2-oxazole
CID 122240209
N-[(1-butyltetrazol-5-yl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 55626404
1-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 78989481
4-[[6-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 157016988
3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropan-1-amine
CID 23006357
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]acetonitrile
CID 82143610
3,5-dimethyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]-1,2-oxazole
CID 71971325
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]triazol-4-yl]ethanamine
CID 116641942
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine
CID 78989893
(3,5-dimethyl-1,2-oxazol-4-yl)methylcyanamide
CID 79242568

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole (CID 84759976) is 3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole is C#CCn1nnnc1Cc1c(C)noc1C.
What is the InChIKey of 3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole?
The InChIKey is NWVCAGSQBHJEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O/c1-4-5-15-10(11-13-14-15)6-9-7(2)12-16-8(9)3/h1H,5-6H2,2-3H3.
What are the key properties of 3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole?
3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole has a molecular weight of 217.23 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(1-prop-2-ynyltetrazol-5-yl)methyl]-1,2-oxazole is sourced from PubChem (CID 84759976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).