N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide

C19H17N5O — CID 90367987

IUPACN-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
SMILESCC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2-n2c(C)nnc21
InChIInChI=1S/C19H17N5O/c1-12-22-23-19-18(20-13(2)25)21-17(14-8-4-3-5-9-14)15-10-6-7-11-16(15)24(12)19/h3-11,18H,1-2H3,(H,20,25)/t18-/m1/s1
InChIKeyLTZGNSOUWQGVFY-GOSISDBHSA-N
MW331.38 g/mol
LogP2.56
Rot. Bonds2

About N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide

N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (PubChem CID 90367987) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.

Molecular Properties

Compound NameN-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
PubChem CID90367987
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC NameN-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
SMILESCC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2-n2c(C)nnc21
InChIInChI=1S/C19H17N5O/c1-12-22-23-19-18(20-13(2)25)21-17(14-8-4-3-5-9-14)15-10-6-7-11-16(15)24(12)19/h3-11,18H,1-2H3,(H,20,25)/t18-/m1/s1
InChIKeyLTZGNSOUWQGVFY-GOSISDBHSA-N
XLogP2.56
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
The IUPAC name of N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (CID 90367987) is N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.
What is the SMILES notation for N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
The canonical SMILES for N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is CC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2-n2c(C)nnc21.
What is the InChIKey of N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
The InChIKey is LTZGNSOUWQGVFY-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17N5O/c1-12-22-23-19-18(20-13(2)25)21-17(14-8-4-3-5-9-14)15-10-6-7-11-16(15)24(12)19/h3-11,18H,1-2H3,(H,20,25)/t18-/m1/s1.
What are the key properties of N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide?
N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide has a molecular weight of 331.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is sourced from PubChem (CID 90367987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).