2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine

C17H15N9O3S — CID 127032642

IUPAC2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine
SMILESCc1ncc(Cn2cc(CSc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)nn2)c(N)n1
InChIInChI=1S/C17H15N9O3S/c1-10-19-6-12(15(18)20-10)7-25-8-13(21-24-25)9-30-17-23-22-16(29-17)11-2-4-14(5-3-11)26(27)28/h2-6,8H,7,9H2,1H3,(H2,18,19,20)
InChIKeyLEQMVKUCZKDJST-UHFFFAOYSA-N
MW425.43 g/mol
LogP2.26
Rot. Bonds7

About 2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine

2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine (PubChem CID 127032642) has the molecular formula C17H15N9O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine
PubChem CID127032642
Molecular FormulaC17H15N9O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine
SMILESCc1ncc(Cn2cc(CSc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)nn2)c(N)n1
InChIInChI=1S/C17H15N9O3S/c1-10-19-6-12(15(18)20-10)7-25-8-13(21-24-25)9-30-17-23-22-16(29-17)11-2-4-14(5-3-11)26(27)28/h2-6,8H,7,9H2,1H3,(H2,18,19,20)
InChIKeyLEQMVKUCZKDJST-UHFFFAOYSA-N
XLogP2.26
TPSA164.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine (CID 127032642) is 2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine is Cc1ncc(Cn2cc(CSc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)nn2)c(N)n1.
What is the InChIKey of 2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine?
The InChIKey is LEQMVKUCZKDJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N9O3S/c1-10-19-6-12(15(18)20-10)7-25-8-13(21-24-25)9-30-17-23-22-16(29-17)11-2-4-14(5-3-11)26(27)28/h2-6,8H,7,9H2,1H3,(H2,18,19,20).
What are the key properties of 2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine?
2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine has a molecular weight of 425.43 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]triazol-1-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 127032642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).