(4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone

C14H12ClN5O — CID 66499321

IUPAC(4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone
SMILESCCc1nc2nnc(C(=O)c3ccc(Cl)cc3)c(C)n2n1
InChIInChI=1S/C14H12ClN5O/c1-3-11-16-14-18-17-12(8(2)20(14)19-11)13(21)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3
InChIKeySRMBGKWNBZJPNY-UHFFFAOYSA-N
MW301.74 g/mol
LogP2.27
Rot. Bonds3

About (4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone

(4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone (PubChem CID 66499321) has the molecular formula C14H12ClN5O and a molecular weight of 301.74 g/mol. Its IUPAC name is (4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone
PubChem CID66499321
Molecular FormulaC14H12ClN5O
Molecular Weight301.74 g/mol
Exact Mass301.07
IUPAC Name(4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone
SMILESCCc1nc2nnc(C(=O)c3ccc(Cl)cc3)c(C)n2n1
InChIInChI=1S/C14H12ClN5O/c1-3-11-16-14-18-17-12(8(2)20(14)19-11)13(21)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3
InChIKeySRMBGKWNBZJPNY-UHFFFAOYSA-N
XLogP2.27
TPSA73.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.74
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone (CID 66499321) is (4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone is CCc1nc2nnc(C(=O)c3ccc(Cl)cc3)c(C)n2n1.
What is the InChIKey of (4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone?
The InChIKey is SRMBGKWNBZJPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O/c1-3-11-16-14-18-17-12(8(2)20(14)19-11)13(21)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3.
What are the key properties of (4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone?
(4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone has a molecular weight of 301.74 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(7-ethyl-4-methyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)methanone is sourced from PubChem (CID 66499321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).