2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid

C9H13N7O2 — CID 126681973

IUPAC2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid
SMILESCCCn1cc(Cn2nnnc2CC(=O)O)nn1
InChIInChI=1S/C9H13N7O2/c1-2-3-15-5-7(10-13-15)6-16-8(4-9(17)18)11-12-14-16/h5H,2-4,6H2,1H3,(H,17,18)
InChIKeyISQDYZGMMMYCOX-UHFFFAOYSA-N
MW251.25 g/mol
LogP-0.65
Rot. Bonds6

About 2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid

2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid (PubChem CID 126681973) has the molecular formula C9H13N7O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid
PubChem CID126681973
Molecular FormulaC9H13N7O2
Molecular Weight251.25 g/mol
Exact Mass251.11
IUPAC Name2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid
SMILESCCCn1cc(Cn2nnnc2CC(=O)O)nn1
InChIInChI=1S/C9H13N7O2/c1-2-3-15-5-7(10-13-15)6-16-8(4-9(17)18)11-12-14-16/h5H,2-4,6H2,1H3,(H,17,18)
InChIKeyISQDYZGMMMYCOX-UHFFFAOYSA-N
XLogP-0.65
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid?
The IUPAC name of 2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid (CID 126681973) is 2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid?
The canonical SMILES for 2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid is CCCn1cc(Cn2nnnc2CC(=O)O)nn1.
What is the InChIKey of 2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid?
The InChIKey is ISQDYZGMMMYCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7O2/c1-2-3-15-5-7(10-13-15)6-16-8(4-9(17)18)11-12-14-16/h5H,2-4,6H2,1H3,(H,17,18).
What are the key properties of 2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid?
2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid has a molecular weight of 251.25 g/mol, XLogP of -0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-propyltriazol-4-yl)methyl]tetrazol-5-yl]acetic acid is sourced from PubChem (CID 126681973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).