4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine

C18H18N8O — CID 1113227

IUPAC4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1-n1nnc(CNc2ccccc2)c1CNc1ccccc1
InChIInChI=1S/C18H18N8O/c19-17-18(24-27-23-17)26-16(12-21-14-9-5-2-6-10-14)15(22-25-26)11-20-13-7-3-1-4-8-13/h1-10,20-21H,11-12H2,(H2,19,23)
InChIKeyICTWYANBIGDSHY-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.46
Rot. Bonds7

About 4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine

4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 1113227) has the molecular formula C18H18N8O and a molecular weight of 362.40 g/mol. Its IUPAC name is 4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
PubChem CID1113227
Molecular FormulaC18H18N8O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1-n1nnc(CNc2ccccc2)c1CNc1ccccc1
InChIInChI=1S/C18H18N8O/c19-17-18(24-27-23-17)26-16(12-21-14-9-5-2-6-10-14)15(22-25-26)11-20-13-7-3-1-4-8-13/h1-10,20-21H,11-12H2,(H2,19,23)
InChIKeyICTWYANBIGDSHY-UHFFFAOYSA-N
XLogP2.46
TPSA119.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine (CID 1113227) is 4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine is Nc1nonc1-n1nnc(CNc2ccccc2)c1CNc1ccccc1.
What is the InChIKey of 4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is ICTWYANBIGDSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N8O/c19-17-18(24-27-23-17)26-16(12-21-14-9-5-2-6-10-14)15(22-25-26)11-20-13-7-3-1-4-8-13/h1-10,20-21H,11-12H2,(H2,19,23).
What are the key properties of 4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 362.40 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(anilinomethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 1113227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).