2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C18H20N6O2 — CID 91922442

IUPAC2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(c1n[nH]c2ccccc12)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C18H20N6O2/c25-17(16-13-3-1-2-4-14(13)19-20-16)22-8-7-15-21-24(11-12-5-6-12)18(26)23(15)10-9-22/h1-4,12H,5-11H2,(H,19,20)
InChIKeyITABYRUJONJLAL-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.03
Rot. Bonds3

About 2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 91922442) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID91922442
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=C(c1n[nH]c2ccccc12)N1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C18H20N6O2/c25-17(16-13-3-1-2-4-14(13)19-20-16)22-8-7-15-21-24(11-12-5-6-12)18(26)23(15)10-9-22/h1-4,12H,5-11H2,(H,19,20)
InChIKeyITABYRUJONJLAL-UHFFFAOYSA-N
XLogP1.03
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 91922442) is 2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=C(c1n[nH]c2ccccc12)N1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of 2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is ITABYRUJONJLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c25-17(16-13-3-1-2-4-14(13)19-20-16)22-8-7-15-21-24(11-12-5-6-12)18(26)23(15)10-9-22/h1-4,12H,5-11H2,(H,19,20).
What are the key properties of 2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 352.40 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-7-(1H-indazole-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 91922442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).