4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide

C17H21N5OS — CID 121238820

IUPAC4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
SMILESCSCCC(C(=O)NCCc1nnc2ccccn12)n1cccc1
InChIInChI=1S/C17H21N5OS/c1-24-13-8-14(21-10-4-5-11-21)17(23)18-9-7-16-20-19-15-6-2-3-12-22(15)16/h2-6,10-12,14H,7-9,13H2,1H3,(H,18,23)
InChIKeyXUJRXEZZJKWZPW-UHFFFAOYSA-N
MW343.46 g/mol
LogP2.18
Rot. Bonds8

About 4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide

4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide (PubChem CID 121238820) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is 4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
PubChem CID121238820
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
SMILESCSCCC(C(=O)NCCc1nnc2ccccn12)n1cccc1
InChIInChI=1S/C17H21N5OS/c1-24-13-8-14(21-10-4-5-11-21)17(23)18-9-7-16-20-19-15-6-2-3-12-22(15)16/h2-6,10-12,14H,7-9,13H2,1H3,(H,18,23)
InChIKeyXUJRXEZZJKWZPW-UHFFFAOYSA-N
XLogP2.18
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(methylamino)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 62638996
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 24629918
3-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 24629916
3-amino-2-methoxy-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 106112421
(2S)-2-ethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]octanamide
CID 95629165
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 51923704
1-naphthalen-1-yl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]urea
CID 18144687
N-[(1-methylbenzimidazol-2-yl)methyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240297
2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid
CID 115352247
2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]benzoic acid
CID 91947510
2-(aminomethyl)-2-ethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 115432348
2-(4-methoxyphenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The IUPAC name of 4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide (CID 121238820) is 4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide.
What is the SMILES notation for 4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The canonical SMILES for 4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide is CSCCC(C(=O)NCCc1nnc2ccccn12)n1cccc1.
What is the InChIKey of 4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The InChIKey is XUJRXEZZJKWZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-24-13-8-14(21-10-4-5-11-21)17(23)18-9-7-16-20-19-15-6-2-3-12-22(15)16/h2-6,10-12,14H,7-9,13H2,1H3,(H,18,23).
What are the key properties of 4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide has a molecular weight of 343.46 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-pyrrol-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide is sourced from PubChem (CID 121238820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).