4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide

C21H22N4O3 — CID 72845629

IUPAC4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide
SMILESCOCC1(c2nc(-c3ccc(C(N)=O)cc3)nn2-c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H22N4O3/c1-27-13-21(11-12-21)20-23-19(15-5-3-14(4-6-15)18(22)26)24-25(20)16-7-9-17(28-2)10-8-16/h3-10H,11-13H2,1-2H3,(H2,22,26)
InChIKeyKZDDXPOHLFIFPN-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.72
Rot. Bonds7

About 4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide

4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide (PubChem CID 72845629) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide
PubChem CID72845629
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide
SMILESCOCC1(c2nc(-c3ccc(C(N)=O)cc3)nn2-c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H22N4O3/c1-27-13-21(11-12-21)20-23-19(15-5-3-14(4-6-15)18(22)26)24-25(20)16-7-9-17(28-2)10-8-16/h3-10H,11-13H2,1-2H3,(H2,22,26)
InChIKeyKZDDXPOHLFIFPN-UHFFFAOYSA-N
XLogP2.72
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide (CID 72845629) is 4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide is COCC1(c2nc(-c3ccc(C(N)=O)cc3)nn2-c2ccc(OC)cc2)CC1.
What is the InChIKey of 4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide?
The InChIKey is KZDDXPOHLFIFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-27-13-21(11-12-21)20-23-19(15-5-3-14(4-6-15)18(22)26)24-25(20)16-7-9-17(28-2)10-8-16/h3-10H,11-13H2,1-2H3,(H2,22,26).
What are the key properties of 4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide?
4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide has a molecular weight of 378.43 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(methoxymethyl)cyclopropyl]-1-(4-methoxyphenyl)-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 72845629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).