4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine

C18H17N7 — CID 7584537

IUPAC4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine
SMILESCCn1nnc2c(Nc3ccc(Nc4ccccc4)cc3)ncnc21
InChIInChI=1S/C18H17N7/c1-2-25-18-16(23-24-25)17(19-12-20-18)22-15-10-8-14(9-11-15)21-13-6-4-3-5-7-13/h3-12,21H,2H2,1H3,(H,19,20,22)
InChIKeyMQNOUESQMGUOMZ-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.73
Rot. Bonds5

About 4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine

4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine (PubChem CID 7584537) has the molecular formula C18H17N7 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine
PubChem CID7584537
Molecular FormulaC18H17N7
Molecular Weight331.38 g/mol
Exact Mass331.15
IUPAC Name4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine
SMILESCCn1nnc2c(Nc3ccc(Nc4ccccc4)cc3)ncnc21
InChIInChI=1S/C18H17N7/c1-2-25-18-16(23-24-25)17(19-12-20-18)22-15-10-8-14(9-11-15)21-13-6-4-3-5-7-13/h3-12,21H,2H2,1H3,(H,19,20,22)
InChIKeyMQNOUESQMGUOMZ-UHFFFAOYSA-N
XLogP3.73
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine (CID 7584537) is 4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine is CCn1nnc2c(Nc3ccc(Nc4ccccc4)cc3)ncnc21.
What is the InChIKey of 4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine?
The InChIKey is MQNOUESQMGUOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7/c1-2-25-18-16(23-24-25)17(19-12-20-18)22-15-10-8-14(9-11-15)21-13-6-4-3-5-7-13/h3-12,21H,2H2,1H3,(H,19,20,22).
What are the key properties of 4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine?
4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine has a molecular weight of 331.38 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)-1-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 7584537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).