3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine

C19H22N10O — CID 126480568

IUPAC3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine
SMILESC[C@@H](c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C)N1CCOCC1
InChIInChI=1S/C19H22N10O/c1-12(28-7-9-30-10-8-28)18-23-17(25-27(18)2)14-11-21-16(20)19(22-14)29-15-6-4-3-5-13(15)24-26-29/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21)/t12-/m0/s1
InChIKeyFXHVFSHZRDKMCE-LBPRGKRZSA-N
MW406.45 g/mol
LogP0.98
Rot. Bonds4

About 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine

3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine (PubChem CID 126480568) has the molecular formula C19H22N10O and a molecular weight of 406.45 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine
PubChem CID126480568
Molecular FormulaC19H22N10O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine
SMILESC[C@@H](c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C)N1CCOCC1
InChIInChI=1S/C19H22N10O/c1-12(28-7-9-30-10-8-28)18-23-17(25-27(18)2)14-11-21-16(20)19(22-14)29-15-6-4-3-5-13(15)24-26-29/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21)/t12-/m0/s1
InChIKeyFXHVFSHZRDKMCE-LBPRGKRZSA-N
XLogP0.98
TPSA125.69 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine?
The IUPAC name of 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine (CID 126480568) is 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine.
What is the SMILES notation for 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine?
The canonical SMILES for 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine is C[C@@H](c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C)N1CCOCC1.
What is the InChIKey of 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine?
The InChIKey is FXHVFSHZRDKMCE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N10O/c1-12(28-7-9-30-10-8-28)18-23-17(25-27(18)2)14-11-21-16(20)19(22-14)29-15-6-4-3-5-13(15)24-26-29/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21)/t12-/m0/s1.
What are the key properties of 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine?
3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine has a molecular weight of 406.45 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1S)-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine is sourced from PubChem (CID 126480568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).