5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene

C25H21N5O — CID 160955332

IUPAC5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene
SMILESC#CCc1ccccc1.c1ccc(OCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIInChI=1S/C16H13N5O.C9H8/c1-2-4-15(5-3-1)22-11-13-10-21(20-18-13)14-6-7-16-12(8-14)9-17-19-16;1-2-6-9-7-4-3-5-8-9/h1-10H,11H2,(H,17,19);1,3-5,7-8H,6H2
InChIKeySWHQYCIWZZAGFX-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.58
Rot. Bonds5

About 5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene

5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene (PubChem CID 160955332) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is 5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene.

Molecular Properties

Compound Name5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene
PubChem CID160955332
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene
SMILESC#CCc1ccccc1.c1ccc(OCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIInChI=1S/C16H13N5O.C9H8/c1-2-4-15(5-3-1)22-11-13-10-21(20-18-13)14-6-7-16-12(8-14)9-17-19-16;1-2-6-9-7-4-3-5-8-9/h1-10H,11H2,(H,17,19);1,3-5,7-8H,6H2
InChIKeySWHQYCIWZZAGFX-UHFFFAOYSA-N
XLogP4.58
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene?
The IUPAC name of 5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene (CID 160955332) is 5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene.
What is the SMILES notation for 5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene?
The canonical SMILES for 5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene is C#CCc1ccccc1.c1ccc(OCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1.
What is the InChIKey of 5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene?
The InChIKey is SWHQYCIWZZAGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O.C9H8/c1-2-4-15(5-3-1)22-11-13-10-21(20-18-13)14-6-7-16-12(8-14)9-17-19-16;1-2-6-9-7-4-3-5-8-9/h1-10H,11H2,(H,17,19);1,3-5,7-8H,6H2.
What are the key properties of 5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene?
5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene has a molecular weight of 407.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(phenoxymethyl)triazol-1-yl]-1H-indazole;prop-2-ynylbenzene is sourced from PubChem (CID 160955332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).