3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one

C15H14N4O — CID 139318772

IUPAC3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one
SMILESNc1n[nH]c(=O)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C15H14N4O/c16-14-17-18-15(20)19(14)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13/h1-4,7-9H,5-6H2,(H2,16,17)(H,18,20)
InChIKeyXULJXUNVNBBIEF-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.17
Rot. Bonds2

About 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one

3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one (PubChem CID 139318772) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one
PubChem CID139318772
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC Name3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one
SMILESNc1n[nH]c(=O)n1-c1ccc(C2CC2)c2ccccc12
InChIInChI=1S/C15H14N4O/c16-14-17-18-15(20)19(14)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13/h1-4,7-9H,5-6H2,(H2,16,17)(H,18,20)
InChIKeyXULJXUNVNBBIEF-UHFFFAOYSA-N
XLogP2.17
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one (CID 139318772) is 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one is Nc1n[nH]c(=O)n1-c1ccc(C2CC2)c2ccccc12.
What is the InChIKey of 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one?
The InChIKey is XULJXUNVNBBIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c16-14-17-18-15(20)19(14)13-8-7-10(9-5-6-9)11-3-1-2-4-12(11)13/h1-4,7-9H,5-6H2,(H2,16,17)(H,18,20).
What are the key properties of 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one?
3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one has a molecular weight of 266.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-cyclopropylnaphthalen-1-yl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 139318772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).