(4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide

C18H19N5O2 — CID 24901640

IUPAC(4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ncn[nH]1
InChIInChI=1S/C18H19N5O2/c19-16(18-20-12-21-23-18)10-11-17(24)22-13-6-8-15(9-7-13)25-14-4-2-1-3-5-14/h1-9,12,16H,10-11,19H2,(H,22,24)(H,20,21,23)/t16-/m0/s1
InChIKeyUXGPUPRVWVJSBT-INIZCTEOSA-N
MW337.38 g/mol
LogP3.02
Rot. Bonds7

About (4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide

(4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide (PubChem CID 24901640) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is (4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide.

Molecular Properties

Compound Name(4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide
PubChem CID24901640
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name(4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide
SMILESN[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ncn[nH]1
InChIInChI=1S/C18H19N5O2/c19-16(18-20-12-21-23-18)10-11-17(24)22-13-6-8-15(9-7-13)25-14-4-2-1-3-5-14/h1-9,12,16H,10-11,19H2,(H,22,24)(H,20,21,23)/t16-/m0/s1
InChIKeyUXGPUPRVWVJSBT-INIZCTEOSA-N
XLogP3.02
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide?
The IUPAC name of (4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide (CID 24901640) is (4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide.
What is the SMILES notation for (4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide?
The canonical SMILES for (4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide is N[C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ncn[nH]1.
What is the InChIKey of (4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide?
The InChIKey is UXGPUPRVWVJSBT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N5O2/c19-16(18-20-12-21-23-18)10-11-17(24)22-13-6-8-15(9-7-13)25-14-4-2-1-3-5-14/h1-9,12,16H,10-11,19H2,(H,22,24)(H,20,21,23)/t16-/m0/s1.
What are the key properties of (4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide?
(4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide has a molecular weight of 337.38 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-N-(4-phenoxyphenyl)-4-(1H-1,2,4-triazol-5-yl)butanamide is sourced from PubChem (CID 24901640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).