2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone

C14H15N5OS — CID 110656761

IUPAC2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone
SMILESCc1nnc(SCC(=O)c2cn(C)c3ccccc23)n1N
InChIInChI=1S/C14H15N5OS/c1-9-16-17-14(19(9)15)21-8-13(20)11-7-18(2)12-6-4-3-5-10(11)12/h3-7H,8,15H2,1-2H3
InChIKeyULUGECIGJWWBHH-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.77
Rot. Bonds4

About 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone

2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone (PubChem CID 110656761) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone.

Molecular Properties

Compound Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone
PubChem CID110656761
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone
SMILESCc1nnc(SCC(=O)c2cn(C)c3ccccc23)n1N
InChIInChI=1S/C14H15N5OS/c1-9-16-17-14(19(9)15)21-8-13(20)11-7-18(2)12-6-4-3-5-10(11)12/h3-7H,8,15H2,1-2H3
InChIKeyULUGECIGJWWBHH-UHFFFAOYSA-N
XLogP1.77
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-methylimidazol-2-yl)sulfanyl-1-(1-methylindol-3-yl)ethanone
CID 110656771
2-[[4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone
CID 135648805
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656714
2-(1-methylindol-3-yl)-2-oxoacetamide
CID 594179
1-(1-methylindol-3-yl)-2-[[4-phenyl-5-[1-(4-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 43867086
2-[[4-(furan-2-ylmethyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylindol-3-yl)ethanone
CID 166225851
1-(1-methylindol-3-yl)-2-pyridin-3-ylethanone
CID 86729069
2-(3,4-dichlorophenyl)-1-(1-methylindol-3-yl)ethanone
CID 63490619
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)ethanone
CID 17393627
3-methoxy-1-(1-methylindol-3-yl)propan-1-one
CID 174243239
2-(4-methylanilino)-1-(1-methylindol-3-yl)ethanone
CID 110655429
N'-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 7845119

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone?
The IUPAC name of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone (CID 110656761) is 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone.
What is the SMILES notation for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone?
The canonical SMILES for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone is Cc1nnc(SCC(=O)c2cn(C)c3ccccc23)n1N.
What is the InChIKey of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone?
The InChIKey is ULUGECIGJWWBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c1-9-16-17-14(19(9)15)21-8-13(20)11-7-18(2)12-6-4-3-5-10(11)12/h3-7H,8,15H2,1-2H3.
What are the key properties of 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone?
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone has a molecular weight of 301.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(1-methylindol-3-yl)ethanone is sourced from PubChem (CID 110656761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).