(2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide

C16H23N5O — CID 119838497

IUPAC(2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H23N5O/c1-12(2)7-15(17)16(22)19-8-13-3-5-14(6-4-13)9-21-11-18-10-20-21/h3-6,10-12,15H,7-9,17H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyHPTXKTFZLXDZSW-HNNXBMFYSA-N
MW301.39 g/mol
LogP1.32
Rot. Bonds7

About (2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide

(2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide (PubChem CID 119838497) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide
PubChem CID119838497
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name(2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C16H23N5O/c1-12(2)7-15(17)16(22)19-8-13-3-5-14(6-4-13)9-21-11-18-10-20-21/h3-6,10-12,15H,7-9,17H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyHPTXKTFZLXDZSW-HNNXBMFYSA-N
XLogP1.32
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide with MolForge

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]butanamide
CID 119838437
2-amino-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 43107780
(2S)-2-amino-4-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pentanamide
CID 119901452
2-amino-N-[(4-bromophenyl)methyl]-4-methylpentanamide
CID 60731482
(2S)-2-amino-N-[(4-tert-butylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119707445
(2R)-N-[(4-acetamidophenyl)methyl]-2-amino-4-methylpentanamide
CID 104903275
2-propan-2-ylsulfanyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55556512
2-(2-oxo-1,3-benzoxazol-3-yl)-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]propanamide
CID 18143050
2-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 119843461
1-(1-methoxypropan-2-yl)-1-methyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
CID 51083986
(2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide
CID 61177955
(2R)-2-amino-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 103630266

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide?
The IUPAC name of (2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide (CID 119838497) is (2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide.
What is the SMILES notation for (2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide?
The canonical SMILES for (2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide is CC(C)C[C@H](N)C(=O)NCc1ccc(Cn2cncn2)cc1.
What is the InChIKey of (2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide?
The InChIKey is HPTXKTFZLXDZSW-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-12(2)7-15(17)16(22)19-8-13-3-5-14(6-4-13)9-21-11-18-10-20-21/h3-6,10-12,15H,7-9,17H2,1-2H3,(H,19,22)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide?
(2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide has a molecular weight of 301.39 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pentanamide is sourced from PubChem (CID 119838497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).