2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile

C16H15ClFN5O2 — CID 91910686

IUPAC2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile
SMILESN#CCn1nc2n(c1=O)CCN(C(=O)Cc1c(F)cccc1Cl)CC2
InChIInChI=1S/C16H15ClFN5O2/c17-12-2-1-3-13(18)11(12)10-15(24)21-6-4-14-20-23(7-5-19)16(25)22(14)9-8-21/h1-3H,4,6-10H2
InChIKeyLNODTFKLRPBDMX-UHFFFAOYSA-N
MW363.78 g/mol
LogP0.99
Rot. Bonds3

About 2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile

2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile (PubChem CID 91910686) has the molecular formula C16H15ClFN5O2 and a molecular weight of 363.78 g/mol. Its IUPAC name is 2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile
PubChem CID91910686
Molecular FormulaC16H15ClFN5O2
Molecular Weight363.78 g/mol
Exact Mass363.09
IUPAC Name2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile
SMILESN#CCn1nc2n(c1=O)CCN(C(=O)Cc1c(F)cccc1Cl)CC2
InChIInChI=1S/C16H15ClFN5O2/c17-12-2-1-3-13(18)11(12)10-15(24)21-6-4-14-20-23(7-5-19)16(25)22(14)9-8-21/h1-3H,4,6-10H2
InChIKeyLNODTFKLRPBDMX-UHFFFAOYSA-N
XLogP0.99
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.78
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile (CID 91910686) is 2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile is N#CCn1nc2n(c1=O)CCN(C(=O)Cc1c(F)cccc1Cl)CC2.
What is the InChIKey of 2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile?
The InChIKey is LNODTFKLRPBDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5O2/c17-12-2-1-3-13(18)11(12)10-15(24)21-6-4-14-20-23(7-5-19)16(25)22(14)9-8-21/h1-3H,4,6-10H2.
What are the key properties of 2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile?
2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile has a molecular weight of 363.78 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(2-chloro-6-fluorophenyl)acetyl]-3-oxo-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-2-yl]acetonitrile is sourced from PubChem (CID 91910686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).