4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide

C16H13N7O3S — CID 95801895

IUPAC4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide
SMILESO=C(NCCn1nnn(-c2cccs2)c1=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H13N7O3S/c24-14-11-5-2-1-4-10(11)13(18-19-14)15(25)17-7-8-22-16(26)23(21-20-22)12-6-3-9-27-12/h1-6,9H,7-8H2,(H,17,25)(H,19,24)
InChIKeyZFFKITAWKAVRJY-UHFFFAOYSA-N
MW383.39 g/mol
LogP0.16
Rot. Bonds5

About 4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide

4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide (PubChem CID 95801895) has the molecular formula C16H13N7O3S and a molecular weight of 383.39 g/mol. Its IUPAC name is 4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide
PubChem CID95801895
Molecular FormulaC16H13N7O3S
Molecular Weight383.39 g/mol
Exact Mass383.08
IUPAC Name4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide
SMILESO=C(NCCn1nnn(-c2cccs2)c1=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C16H13N7O3S/c24-14-11-5-2-1-4-10(11)13(18-19-14)15(25)17-7-8-22-16(26)23(21-20-22)12-6-3-9-27-12/h1-6,9H,7-8H2,(H,17,25)(H,19,24)
InChIKeyZFFKITAWKAVRJY-UHFFFAOYSA-N
XLogP0.16
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide?
The IUPAC name of 4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide (CID 95801895) is 4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide.
What is the SMILES notation for 4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide?
The canonical SMILES for 4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide is O=C(NCCn1nnn(-c2cccs2)c1=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide?
The InChIKey is ZFFKITAWKAVRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O3S/c24-14-11-5-2-1-4-10(11)13(18-19-14)15(25)17-7-8-22-16(26)23(21-20-22)12-6-3-9-27-12/h1-6,9H,7-8H2,(H,17,25)(H,19,24).
What are the key properties of 4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide?
4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide has a molecular weight of 383.39 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)ethyl]-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 95801895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).