N-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide

C16H20N6O2 — CID 50979289

IUPACN-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide
SMILESCCCc1nc(CN(CC)C(=O)c2ccc3c(c2)nnn3C)no1
InChIInChI=1S/C16H20N6O2/c1-4-6-15-17-14(19-24-15)10-22(5-2)16(23)11-7-8-13-12(9-11)18-20-21(13)3/h7-9H,4-6,10H2,1-3H3
InChIKeyKDRCFRLDTLJKHT-UHFFFAOYSA-N
MW328.38 g/mol
LogP1.97
Rot. Bonds6

About N-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide

N-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide (PubChem CID 50979289) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is N-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide
PubChem CID50979289
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC NameN-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide
SMILESCCCc1nc(CN(CC)C(=O)c2ccc3c(c2)nnn3C)no1
InChIInChI=1S/C16H20N6O2/c1-4-6-15-17-14(19-24-15)10-22(5-2)16(23)11-7-8-13-12(9-11)18-20-21(13)3/h7-9H,4-6,10H2,1-3H3
InChIKeyKDRCFRLDTLJKHT-UHFFFAOYSA-N
XLogP1.97
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide?
The IUPAC name of N-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide (CID 50979289) is N-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide.
What is the SMILES notation for N-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide?
The canonical SMILES for N-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide is CCCc1nc(CN(CC)C(=O)c2ccc3c(c2)nnn3C)no1.
What is the InChIKey of N-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide?
The InChIKey is KDRCFRLDTLJKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-4-6-15-17-14(19-24-15)10-22(5-2)16(23)11-7-8-13-12(9-11)18-20-21(13)3/h7-9H,4-6,10H2,1-3H3.
What are the key properties of N-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide?
N-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide has a molecular weight of 328.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 50979289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).