3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine

C16H13N7O3S — CID 25026921

IUPAC3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1cc([N+](=O)[O-])ccc1Cn1nnc2c(-c3cccs3)nc(N)nc21
InChIInChI=1S/C16H13N7O3S/c1-26-11-7-10(23(24)25)5-4-9(11)8-22-15-14(20-21-22)13(18-16(17)19-15)12-3-2-6-27-12/h2-7H,8H2,1H3,(H2,17,18,19)
InChIKeyLLHLYMLRMXQOGW-UHFFFAOYSA-N
MW383.39 g/mol
LogP2.50
Rot. Bonds5

About 3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine

3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine (PubChem CID 25026921) has the molecular formula C16H13N7O3S and a molecular weight of 383.39 g/mol. Its IUPAC name is 3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine
PubChem CID25026921
Molecular FormulaC16H13N7O3S
Molecular Weight383.39 g/mol
Exact Mass383.08
IUPAC Name3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine
SMILESCOc1cc([N+](=O)[O-])ccc1Cn1nnc2c(-c3cccs3)nc(N)nc21
InChIInChI=1S/C16H13N7O3S/c1-26-11-7-10(23(24)25)5-4-9(11)8-22-15-14(20-21-22)13(18-16(17)19-15)12-3-2-6-27-12/h2-7H,8H2,1H3,(H2,17,18,19)
InChIKeyLLHLYMLRMXQOGW-UHFFFAOYSA-N
XLogP2.50
TPSA134.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine (CID 25026921) is 3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine is COc1cc([N+](=O)[O-])ccc1Cn1nnc2c(-c3cccs3)nc(N)nc21.
What is the InChIKey of 3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is LLHLYMLRMXQOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N7O3S/c1-26-11-7-10(23(24)25)5-4-9(11)8-22-15-14(20-21-22)13(18-16(17)19-15)12-3-2-6-27-12/h2-7H,8H2,1H3,(H2,17,18,19).
What are the key properties of 3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine?
3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 383.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4-nitrophenyl)methyl]-7-thiophen-2-yltriazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 25026921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).