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

C18H17ClFN5 — CID 162627119

IUPAC7-[(2-chloro-4-fluorophenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESFc1ccc(CN2CCc3nc(-c4cccnc4)nn3CC2)c(Cl)c1
InChIInChI=1S/C18H17ClFN5/c19-16-10-15(20)4-3-14(16)12-24-7-5-17-22-18(23-25(17)9-8-24)13-2-1-6-21-11-13/h1-4,6,10-11H,5,7-9,12H2
InChIKeyKAANRCPTJPFHSA-UHFFFAOYSA-N
MW357.82 g/mol
LogP3.19
Rot. Bonds3

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

7-[(2-chloro-4-fluorophenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (PubChem CID 162627119) has the molecular formula C18H17ClFN5 and a molecular weight of 357.82 g/mol. Its IUPAC name is 7-[(2-chloro-4-fluorophenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(2-chloro-4-fluorophenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
PubChem CID162627119
Molecular FormulaC18H17ClFN5
Molecular Weight357.82 g/mol
Exact Mass357.12
IUPAC Name7-[(2-chloro-4-fluorophenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine
SMILESFc1ccc(CN2CCc3nc(-c4cccnc4)nn3CC2)c(Cl)c1
InChIInChI=1S/C18H17ClFN5/c19-16-10-15(20)4-3-14(16)12-24-7-5-17-22-18(23-25(17)9-8-24)13-2-1-6-21-11-13/h1-4,6,10-11H,5,7-9,12H2
InChIKeyKAANRCPTJPFHSA-UHFFFAOYSA-N
XLogP3.19
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-4-fluorophenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The IUPAC name of 7-[(2-chloro-4-fluorophenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine (CID 162627119) is 7-[(2-chloro-4-fluorophenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine.
What is the SMILES notation for 7-[(2-chloro-4-fluorophenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The canonical SMILES for 7-[(2-chloro-4-fluorophenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is Fc1ccc(CN2CCc3nc(-c4cccnc4)nn3CC2)c(Cl)c1.
What is the InChIKey of 7-[(2-chloro-4-fluorophenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
The InChIKey is KAANRCPTJPFHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5/c19-16-10-15(20)4-3-14(16)12-24-7-5-17-22-18(23-25(17)9-8-24)13-2-1-6-21-11-13/h1-4,6,10-11H,5,7-9,12H2.
What are the key properties of 7-[(2-chloro-4-fluorophenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine?
7-[(2-chloro-4-fluorophenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine has a molecular weight of 357.82 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-4-fluorophenyl)methyl]-2-pyridin-3-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[1,5-d][1,4]diazepine is sourced from PubChem (CID 162627119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).