7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C16H20F2N4 — CID 42367633

IUPAC7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)c1nnc2n1CCN(Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C16H20F2N4/c1-11(2)16-20-19-15-5-6-21(7-8-22(15)16)10-12-3-4-13(17)14(18)9-12/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeySAHARDIVZJBOHS-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.74
Rot. Bonds3

About 7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 42367633) has the molecular formula C16H20F2N4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID42367633
Molecular FormulaC16H20F2N4
Molecular Weight306.36 g/mol
Exact Mass306.17
IUPAC Name7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)c1nnc2n1CCN(Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C16H20F2N4/c1-11(2)16-20-19-15-5-6-21(7-8-22(15)16)10-12-3-4-13(17)14(18)9-12/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeySAHARDIVZJBOHS-UHFFFAOYSA-N
XLogP2.74
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 42367633) is 7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CC(C)c1nnc2n1CCN(Cc1ccc(F)c(F)c1)CC2.
What is the InChIKey of 7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is SAHARDIVZJBOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4/c1-11(2)16-20-19-15-5-6-21(7-8-22(15)16)10-12-3-4-13(17)14(18)9-12/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of 7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 306.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-difluorophenyl)methyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 42367633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).