(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone

C16H17N7O — CID 162634486

IUPAC(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCc2nc(Cc3ccccc3)nn2CC1
InChIInChI=1S/C16H17N7O/c24-16(13-11-17-21-19-13)22-7-6-15-18-14(20-23(15)9-8-22)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,17,19,21)
InChIKeyVDOGAECDKGNNIE-UHFFFAOYSA-N
MW323.36 g/mol
LogP0.69
Rot. Bonds3

About (2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone

(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone (PubChem CID 162634486) has the molecular formula C16H17N7O and a molecular weight of 323.36 g/mol. Its IUPAC name is (2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone.

Molecular Properties

Compound Name(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone
PubChem CID162634486
Molecular FormulaC16H17N7O
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone
SMILESO=C(c1cn[nH]n1)N1CCc2nc(Cc3ccccc3)nn2CC1
InChIInChI=1S/C16H17N7O/c24-16(13-11-17-21-19-13)22-7-6-15-18-14(20-23(15)9-8-22)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,17,19,21)
InChIKeyVDOGAECDKGNNIE-UHFFFAOYSA-N
XLogP0.69
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone?
The IUPAC name of (2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone (CID 162634486) is (2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone.
What is the SMILES notation for (2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone?
The canonical SMILES for (2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone is O=C(c1cn[nH]n1)N1CCc2nc(Cc3ccccc3)nn2CC1.
What is the InChIKey of (2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone?
The InChIKey is VDOGAECDKGNNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O/c24-16(13-11-17-21-19-13)22-7-6-15-18-14(20-23(15)9-8-22)10-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,17,19,21).
What are the key properties of (2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone?
(2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone has a molecular weight of 323.36 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepin-7-yl)-(2H-triazol-4-yl)methanone is sourced from PubChem (CID 162634486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).