N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide

C14H19N5O — CID 91783492

IUPACN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide
SMILESCC(CC(=O)NCCc1nc(N)n[nH]1)c1ccccc1
InChIInChI=1S/C14H19N5O/c1-10(11-5-3-2-4-6-11)9-13(20)16-8-7-12-17-14(15)19-18-12/h2-6,10H,7-9H2,1H3,(H,16,20)(H3,15,17,18,19)
InChIKeyJKIHTNQUYBSIME-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.24
Rot. Bonds6

About N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide

N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide (PubChem CID 91783492) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide
PubChem CID91783492
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC NameN-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide
SMILESCC(CC(=O)NCCc1nc(N)n[nH]1)c1ccccc1
InChIInChI=1S/C14H19N5O/c1-10(11-5-3-2-4-6-11)9-13(20)16-8-7-12-17-14(15)19-18-12/h2-6,10H,7-9H2,1H3,(H,16,20)(H3,15,17,18,19)
InChIKeyJKIHTNQUYBSIME-UHFFFAOYSA-N
XLogP1.24
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 9808447
N~1~-{2-[5-(3,4-difluorophenyl)-1H-1,2,4-triazol-3-yl]ethyl}-1-cyclohexanecarboxamide
CID 53090232
[(1R)-1-[(5-benzyl-1H-1,2,4-triazole-3-carbonyl)amino]-3-methylbutyl]boronic acid
CID 155532867
N-(2-phenylethyl)-2-(4H-1,2,4-triazol-3-yl)acetamide
CID 1263172
2-[(5-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(2-phenylethyl)acetamide
CID 698695
3-amino-N-[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 9937578
3-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 44280731
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70687723
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]benzamide
CID 6623447
3-phenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]butanamide
CID 90667234
3,3-diphenyl-N-[N'-[3-(1H-1,2,4-triazol-5-yl)propyl]carbamimidoyl]propanamide
CID 90667235
3-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 44280878

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide?
The IUPAC name of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide (CID 91783492) is N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide.
What is the SMILES notation for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide?
The canonical SMILES for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide is CC(CC(=O)NCCc1nc(N)n[nH]1)c1ccccc1.
What is the InChIKey of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide?
The InChIKey is JKIHTNQUYBSIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O/c1-10(11-5-3-2-4-6-11)9-13(20)16-8-7-12-17-14(15)19-18-12/h2-6,10H,7-9H2,1H3,(H,16,20)(H3,15,17,18,19).
What are the key properties of N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide?
N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide has a molecular weight of 273.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylbutanamide is sourced from PubChem (CID 91783492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).