2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide

C10H17N5OS — CID 63315278

IUPAC2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nnc(CN)n1C
InChIInChI=1S/C10H17N5OS/c1-4-5-12-9(16)7(2)17-10-14-13-8(6-11)15(10)3/h4,7H,1,5-6,11H2,2-3H3,(H,12,16)
InChIKeyYGUKCHCNDMCAES-UHFFFAOYSA-N
MW255.35 g/mol
LogP0.06
Rot. Bonds6

About 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide

2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide (PubChem CID 63315278) has the molecular formula C10H17N5OS and a molecular weight of 255.35 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
PubChem CID63315278
Molecular FormulaC10H17N5OS
Molecular Weight255.35 g/mol
Exact Mass255.12
IUPAC Name2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Sc1nnc(CN)n1C
InChIInChI=1S/C10H17N5OS/c1-4-5-12-9(16)7(2)17-10-14-13-8(6-11)15(10)3/h4,7H,1,5-6,11H2,2-3H3,(H,12,16)
InChIKeyYGUKCHCNDMCAES-UHFFFAOYSA-N
XLogP0.06
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 9308721
(2S)-2-[[5-(3-amino-3-oxopropyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 9308719
(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 9373231
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
CID 63315233
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 84875864
(2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 8653555
2-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 47119531
(2R)-N-ethyl-2-[[4-methyl-5-(methylaminomethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 126426005
2-[[4-amino-5-[(2,6-dimethylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 24501533
ethyl 2-[4-cyclohexyl-5-[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]acetate
CID 8629266
2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 78703079
2-[[4-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 42896557

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The IUPAC name of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide (CID 63315278) is 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Sc1nnc(CN)n1C.
What is the InChIKey of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The InChIKey is YGUKCHCNDMCAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5OS/c1-4-5-12-9(16)7(2)17-10-14-13-8(6-11)15(10)3/h4,7H,1,5-6,11H2,2-3H3,(H,12,16).
What are the key properties of 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 255.35 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 63315278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).