N-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide

C18H20ClN5O2 — CID 42168370

IUPACN-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1nnc2n1CCN(C(=O)c1cccc(Cl)c1)CC2)C1CC1
InChIInChI=1S/C18H20ClN5O2/c19-14-3-1-2-13(10-14)18(26)23-7-6-15-21-22-16(24(15)9-8-23)11-20-17(25)12-4-5-12/h1-3,10,12H,4-9,11H2,(H,20,25)
InChIKeyNRYSIXMSZQLWMS-UHFFFAOYSA-N
MW373.84 g/mol
LogP1.66
Rot. Bonds4

About N-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide

N-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide (PubChem CID 42168370) has the molecular formula C18H20ClN5O2 and a molecular weight of 373.84 g/mol. Its IUPAC name is N-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide
PubChem CID42168370
Molecular FormulaC18H20ClN5O2
Molecular Weight373.84 g/mol
Exact Mass373.13
IUPAC NameN-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide
SMILESO=C(NCc1nnc2n1CCN(C(=O)c1cccc(Cl)c1)CC2)C1CC1
InChIInChI=1S/C18H20ClN5O2/c19-14-3-1-2-13(10-14)18(26)23-7-6-15-21-22-16(24(15)9-8-23)11-20-17(25)12-4-5-12/h1-3,10,12H,4-9,11H2,(H,20,25)
InChIKeyNRYSIXMSZQLWMS-UHFFFAOYSA-N
XLogP1.66
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide (CID 42168370) is N-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide is O=C(NCc1nnc2n1CCN(C(=O)c1cccc(Cl)c1)CC2)C1CC1.
What is the InChIKey of N-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide?
The InChIKey is NRYSIXMSZQLWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O2/c19-14-3-1-2-13(10-14)18(26)23-7-6-15-21-22-16(24(15)9-8-23)11-20-17(25)12-4-5-12/h1-3,10,12H,4-9,11H2,(H,20,25).
What are the key properties of N-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide?
N-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide has a molecular weight of 373.84 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(3-chlorobenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 42168370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).