2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione

C14H15N7O3 — CID 162657899

IUPAC2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(CCCCOc2ccc(-c3nn[nH]n3)cc2)c(=O)[nH]1
InChIInChI=1S/C14H15N7O3/c22-12-9-15-21(14(23)16-12)7-1-2-8-24-11-5-3-10(4-6-11)13-17-19-20-18-13/h3-6,9H,1-2,7-8H2,(H,16,22,23)(H,17,18,19,20)
InChIKeyAWFAVLWXXSTLDL-UHFFFAOYSA-N
MW329.32 g/mol
LogP-0.03
Rot. Bonds7

About 2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione

2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione (PubChem CID 162657899) has the molecular formula C14H15N7O3 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione
PubChem CID162657899
Molecular FormulaC14H15N7O3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Name2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(CCCCOc2ccc(-c3nn[nH]n3)cc2)c(=O)[nH]1
InChIInChI=1S/C14H15N7O3/c22-12-9-15-21(14(23)16-12)7-1-2-8-24-11-5-3-10(4-6-11)13-17-19-20-18-13/h3-6,9H,1-2,7-8H2,(H,16,22,23)(H,17,18,19,20)
InChIKeyAWFAVLWXXSTLDL-UHFFFAOYSA-N
XLogP-0.03
TPSA131.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione with MolForge

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Related Compounds

methyl 2-[4-(2H-tetrazol-5-yl)phenoxy]acetate
CID 59205718
N-(4-octoxyphenyl)-4-(2H-tetrazol-5-yl)benzamide
CID 11372797
2-(4-hexoxyphenyl)-5-[4-(2H-tetrazol-5-yl)phenyl]-1,3,4-oxadiazole
CID 50936800
1-methyl-2-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 155962208
(3S)-3-methoxy-4-[4-[3-[4-[4-(2H-tetrazol-5-yl)phenyl]phenoxy]propoxy]phenyl]butan-2-one
CID 59984641
1-(2,2-dimethylpropyl)-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indole
CID 11950746
5-chloro-2-[4-(2H-tetrazol-5-yl)phenoxy]pyridine
CID 118191569
2,2-dimethyl-1-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]propan-1-one
CID 11949701
benzoyl chloride;[2-hydroxy-3-methyl-4-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]phenyl]-phenylmethanone
CID 87963419
methane;2-[4-[[4-(2H-tetrazol-5-yl)anilino]methyl]phenoxy]acetic acid
CID 161066134
ethyl 2-[4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indol-1-yl]acetate
CID 11951811
N-[2-(3,4-difluorophenoxy)ethyl]-4-(2H-tetrazol-5-yl)benzamide
CID 56782452

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione (CID 162657899) is 2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione is O=c1cnn(CCCCOc2ccc(-c3nn[nH]n3)cc2)c(=O)[nH]1.
What is the InChIKey of 2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione?
The InChIKey is AWFAVLWXXSTLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O3/c22-12-9-15-21(14(23)16-12)7-1-2-8-24-11-5-3-10(4-6-11)13-17-19-20-18-13/h3-6,9H,1-2,7-8H2,(H,16,22,23)(H,17,18,19,20).
What are the key properties of 2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione?
2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione has a molecular weight of 329.32 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2H-tetrazol-5-yl)phenoxy]butyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 162657899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).