(2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide

C17H24N6O2 — CID 95597485

IUPAC(2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide
SMILESC[C@H](NC(=O)Nc1ncn(Cc2ccccc2)n1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H24N6O2/c1-12(14(24)21-17(2,3)4)19-16(25)20-15-18-11-23(22-15)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,21,24)(H2,19,20,22,25)/t12-/m0/s1
InChIKeyXRDSRKFVAYTGLR-LBPRGKRZSA-N
MW344.42 g/mol
LogP1.75
Rot. Bonds5

About (2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide

(2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide (PubChem CID 95597485) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide
PubChem CID95597485
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name(2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide
SMILESC[C@H](NC(=O)Nc1ncn(Cc2ccccc2)n1)C(=O)NC(C)(C)C
InChIInChI=1S/C17H24N6O2/c1-12(14(24)21-17(2,3)4)19-16(25)20-15-18-11-23(22-15)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,21,24)(H2,19,20,22,25)/t12-/m0/s1
InChIKeyXRDSRKFVAYTGLR-LBPRGKRZSA-N
XLogP1.75
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide
CID 56823510
(2S)-N-(1-benzyl-1,2,4-triazol-3-yl)-2-methylbutanamide
CID 94221424
N-[1-[[1-[(4-bromophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]benzamide
CID 56548285
(2R)-N-tert-butyl-2-[(1-phenylpyrazol-3-yl)carbamoylamino]propanamide
CID 95156985
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-phenylphenoxy)propanamide
CID 55855875
1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506267
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538593
2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487691
N-(1-benzyl-1,2,4-triazol-3-yl)-2,6-difluorobenzamide
CID 4867026
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(2,6-dichlorophenyl)acetamide
CID 47059896
N-(1-benzyl-1,2,4-triazol-3-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-oxoacetamide
CID 55855750
N-(1-benzyl-1,2,4-triazol-3-yl)-2,4-dichloro-5-(dimethylsulfamoyl)benzamide
CID 5243844

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide?
The IUPAC name of (2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide (CID 95597485) is (2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide.
What is the SMILES notation for (2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide?
The canonical SMILES for (2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide is C[C@H](NC(=O)Nc1ncn(Cc2ccccc2)n1)C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide?
The InChIKey is XRDSRKFVAYTGLR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-12(14(24)21-17(2,3)4)19-16(25)20-15-18-11-23(22-15)10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,21,24)(H2,19,20,22,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide?
(2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide has a molecular weight of 344.42 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-benzyl-1,2,4-triazol-3-yl)carbamoylamino]-N-tert-butylpropanamide is sourced from PubChem (CID 95597485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).