(3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide

C16H21N5O2 — CID 95155438

IUPAC(3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
SMILESCCn1cnnc1CNC(=O)C[C@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C16H21N5O2/c1-3-21-11-18-20-15(21)10-17-16(23)9-14(19-12(2)22)13-7-5-4-6-8-13/h4-8,11,14H,3,9-10H2,1-2H3,(H,17,23)(H,19,22)/t14-/m0/s1
InChIKeyDXQXKTUBDRPZDJ-AWEZNQCLSA-N
MW315.38 g/mol
LogP1.18
Rot. Bonds7

About (3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide

(3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide (PubChem CID 95155438) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is (3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
PubChem CID95155438
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name(3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide
SMILESCCn1cnnc1CNC(=O)C[C@H](NC(C)=O)c1ccccc1
InChIInChI=1S/C16H21N5O2/c1-3-21-11-18-20-15(21)10-17-16(23)9-14(19-12(2)22)13-7-5-4-6-8-13/h4-8,11,14H,3,9-10H2,1-2H3,(H,17,23)(H,19,22)/t14-/m0/s1
InChIKeyDXQXKTUBDRPZDJ-AWEZNQCLSA-N
XLogP1.18
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-diphenylpropyl)-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 51122173
(3R)-3-acetamido-N-[[2-(diethylaminomethyl)phenyl]methyl]-3-phenylpropanamide
CID 9073272
3-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 119855008
(3S)-3-acetamido-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 9165289
(3S)-3-acetamido-N-[(4-chlorophenyl)methyl]-3-phenylpropanamide
CID 40939423
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide;dihydrochloride
CID 119855013
3-acetamido-N,N-diethyl-3-phenylpropanamide
CID 78777211
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-phenylhexan-1-amine
CID 103777679
(3S)-3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 9303942
3-acetamido-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylpropanamide
CID 75462228
N-[4-[[(3-acetamido-3-phenylpropanoyl)amino]methyl]phenyl]butanamide
CID 55781577
3-acetamido-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenylpropanamide
CID 78810432

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide?
The IUPAC name of (3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide (CID 95155438) is (3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for (3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide is CCn1cnnc1CNC(=O)C[C@H](NC(C)=O)c1ccccc1.
What is the InChIKey of (3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide?
The InChIKey is DXQXKTUBDRPZDJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-3-21-11-18-20-15(21)10-17-16(23)9-14(19-12(2)22)13-7-5-4-6-8-13/h4-8,11,14H,3,9-10H2,1-2H3,(H,17,23)(H,19,22)/t14-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide?
(3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide has a molecular weight of 315.38 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 95155438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).