(3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide

C26H29N5O3 — CID 94079693

IUPAC(3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide
SMILESCCOc1ccc(-n2ccn3c(C[C@H](C)CC(=O)NCCc4ccccc4)nnc3c2=O)cc1
InChIInChI=1S/C26H29N5O3/c1-3-34-22-11-9-21(10-12-22)30-15-16-31-23(28-29-25(31)26(30)33)17-19(2)18-24(32)27-14-13-20-7-5-4-6-8-20/h4-12,15-16,19H,3,13-14,17-18H2,1-2H3,(H,27,32)/t19-/m0/s1
InChIKeyNLTAFPRPXMVWKP-IBGZPJMESA-N
MW459.55 g/mol
LogP3.21
Rot. Bonds10

About (3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide

(3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide (PubChem CID 94079693) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is (3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name(3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide
PubChem CID94079693
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name(3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide
SMILESCCOc1ccc(-n2ccn3c(C[C@H](C)CC(=O)NCCc4ccccc4)nnc3c2=O)cc1
InChIInChI=1S/C26H29N5O3/c1-3-34-22-11-9-21(10-12-22)30-15-16-31-23(28-29-25(31)26(30)33)17-19(2)18-24(32)27-14-13-20-7-5-4-6-8-20/h4-12,15-16,19H,3,13-14,17-18H2,1-2H3,(H,27,32)/t19-/m0/s1
InChIKeyNLTAFPRPXMVWKP-IBGZPJMESA-N
XLogP3.21
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide?
The IUPAC name of (3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide (CID 94079693) is (3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide.
What is the SMILES notation for (3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide?
The canonical SMILES for (3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide is CCOc1ccc(-n2ccn3c(C[C@H](C)CC(=O)NCCc4ccccc4)nnc3c2=O)cc1.
What is the InChIKey of (3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide?
The InChIKey is NLTAFPRPXMVWKP-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29N5O3/c1-3-34-22-11-9-21(10-12-22)30-15-16-31-23(28-29-25(31)26(30)33)17-19(2)18-24(32)27-14-13-20-7-5-4-6-8-20/h4-12,15-16,19H,3,13-14,17-18H2,1-2H3,(H,27,32)/t19-/m0/s1.
What are the key properties of (3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide?
(3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide has a molecular weight of 459.55 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-(4-ethoxyphenyl)-8-oxo-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]-3-methyl-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 94079693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).