7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one

C17H18N6O3 — CID 142346186

IUPAC7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
SMILESCn1nc2c(-c3cc([N+](=O)[O-])ccc3NCC3CC3)cn(C)c(=O)c2n1
InChIInChI=1S/C17H18N6O3/c1-21-9-13(15-16(17(21)24)20-22(2)19-15)12-7-11(23(25)26)5-6-14(12)18-8-10-3-4-10/h5-7,9-10,18H,3-4,8H2,1-2H3
InChIKeyVGNFZWGOMJERDT-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.06
Rot. Bonds5

About 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one

7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one (PubChem CID 142346186) has the molecular formula C17H18N6O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
PubChem CID142346186
Molecular FormulaC17H18N6O3
Molecular Weight354.37 g/mol
Exact Mass354.14
IUPAC Name7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one
SMILESCn1nc2c(-c3cc([N+](=O)[O-])ccc3NCC3CC3)cn(C)c(=O)c2n1
InChIInChI=1S/C17H18N6O3/c1-21-9-13(15-16(17(21)24)20-22(2)19-15)12-7-11(23(25)26)5-6-14(12)18-8-10-3-4-10/h5-7,9-10,18H,3-4,8H2,1-2H3
InChIKeyVGNFZWGOMJERDT-UHFFFAOYSA-N
XLogP2.06
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The IUPAC name of 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one (CID 142346186) is 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one is Cn1nc2c(-c3cc([N+](=O)[O-])ccc3NCC3CC3)cn(C)c(=O)c2n1.
What is the InChIKey of 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
The InChIKey is VGNFZWGOMJERDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3/c1-21-9-13(15-16(17(21)24)20-22(2)19-15)12-7-11(23(25)26)5-6-14(12)18-8-10-3-4-10/h5-7,9-10,18H,3-4,8H2,1-2H3.
What are the key properties of 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one?
7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one has a molecular weight of 354.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(cyclopropylmethylamino)-5-nitrophenyl]-2,5-dimethyltriazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 142346186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).