(2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide

C12H21N5OS — CID 61163219

IUPAC(2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(C)Cc1nnc2n1CCC2
InChIInChI=1S/C12H21N5OS/c1-16(12(18)9(13)5-7-19-2)8-11-15-14-10-4-3-6-17(10)11/h9H,3-8,13H2,1-2H3/t9-/m0/s1
InChIKeyAHJOJVZMKOBEAO-VIFPVBQESA-N
MW283.40 g/mol
LogP0.26
Rot. Bonds6

About (2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide

(2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide (PubChem CID 61163219) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is (2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide
PubChem CID61163219
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name(2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(C)Cc1nnc2n1CCC2
InChIInChI=1S/C12H21N5OS/c1-16(12(18)9(13)5-7-19-2)8-11-15-14-10-4-3-6-17(10)11/h9H,3-8,13H2,1-2H3/t9-/m0/s1
InChIKeyAHJOJVZMKOBEAO-VIFPVBQESA-N
XLogP0.26
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylbutanamide
CID 54872773
3-amino-4-[6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl(methyl)amino]-4-oxobutanoic acid
CID 64894944
2-(aminomethyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpentanamide
CID 65227100
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-2-(methylamino)propanamide
CID 55096807
(2S)-2-amino-N-ethyl-N-methyl-4-methylsulfanylbutanamide
CID 61154496
3-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-1H-pyrazole-5-carboxamide
CID 64525034
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(2R)-1-(dimethylamino)-4-methylpentan-2-yl]-1-methylurea
CID 95271452
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N,3-dimethylthiophene-2-carboxamide
CID 47031265
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3-piperidin-4-ylpropanamide
CID 62211102
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3-propan-2-ylpyrrolidine-3-carboxamide
CID 106980151
2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-fluoro-N-methylbenzamide
CID 63110336
5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 107371932

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide (CID 61163219) is (2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)N(C)Cc1nnc2n1CCC2.
What is the InChIKey of (2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide?
The InChIKey is AHJOJVZMKOBEAO-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21N5OS/c1-16(12(18)9(13)5-7-19-2)8-11-15-14-10-4-3-6-17(10)11/h9H,3-8,13H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide has a molecular weight of 283.40 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 61163219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).