N-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

C20H20N4O3 — CID 126826747

IUPACN-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESO=C(NC1(CO)COc2ccccc2C1)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H20N4O3/c25-11-20(9-17-3-1-2-4-18(17)27-12-20)23-19(26)16-7-5-15(6-8-16)10-24-14-21-13-22-24/h1-8,13-14,25H,9-12H2,(H,23,26)
InChIKeyDMICGNYMEMKQNH-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.42
Rot. Bonds5

About N-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 126826747) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID126826747
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESO=C(NC1(CO)COc2ccccc2C1)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H20N4O3/c25-11-20(9-17-3-1-2-4-18(17)27-12-20)23-19(26)16-7-5-15(6-8-16)10-24-14-21-13-22-24/h1-8,13-14,25H,9-12H2,(H,23,26)
InChIKeyDMICGNYMEMKQNH-UHFFFAOYSA-N
XLogP1.42
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 126826747) is N-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is O=C(NC1(CO)COc2ccccc2C1)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is DMICGNYMEMKQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-11-20(9-17-3-1-2-4-18(17)27-12-20)23-19(26)16-7-5-15(6-8-16)10-24-14-21-13-22-24/h1-8,13-14,25H,9-12H2,(H,23,26).
What are the key properties of N-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 364.41 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxymethyl)-2,4-dihydrochromen-3-yl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 126826747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).