1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone

C19H17N5O3 — CID 7285288

IUPAC1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone
SMILESCC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(C)cc1)OCO2
InChIInChI=1S/C19H17N5O3/c1-12-3-5-14(6-4-12)24-19(21-22-23-24)7-8-20-16-10-18-17(26-11-27-18)9-15(16)13(2)25/h3-10,20H,11H2,1-2H3/b8-7-
InChIKeyNXRBSGFWHUWNRN-FPLPWBNLSA-N
MW363.38 g/mol
LogP2.98
Rot. Bonds5

About 1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone

1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone (PubChem CID 7285288) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone
PubChem CID7285288
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone
SMILESCC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(C)cc1)OCO2
InChIInChI=1S/C19H17N5O3/c1-12-3-5-14(6-4-12)24-19(21-22-23-24)7-8-20-16-10-18-17(26-11-27-18)9-15(16)13(2)25/h3-10,20H,11H2,1-2H3/b8-7-
InChIKeyNXRBSGFWHUWNRN-FPLPWBNLSA-N
XLogP2.98
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone?
The IUPAC name of 1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone (CID 7285288) is 1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone.
What is the SMILES notation for 1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone?
The canonical SMILES for 1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone is CC(=O)c1cc2c(cc1N/C=C\c1nnnn1-c1ccc(C)cc1)OCO2.
What is the InChIKey of 1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone?
The InChIKey is NXRBSGFWHUWNRN-FPLPWBNLSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-12-3-5-14(6-4-12)24-19(21-22-23-24)7-8-20-16-10-18-17(26-11-27-18)9-15(16)13(2)25/h3-10,20H,11H2,1-2H3/b8-7-.
What are the key properties of 1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone?
1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone has a molecular weight of 363.38 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[(Z)-2-[1-(4-methylphenyl)tetrazol-5-yl]ethenyl]amino]-1,3-benzodioxol-5-yl]ethanone is sourced from PubChem (CID 7285288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).