(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one

C11H12N4OS — CID 7730857

IUPAC(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)c1ccccc1
InChIInChI=1S/C11H12N4OS/c1-7(17-11-13-10(12)14-15-11)9(16)8-5-3-2-4-6-8/h2-7H,1H3,(H3,12,13,14,15)/t7-/m0/s1
InChIKeyFHOLNOXJFLMCQN-ZETCQYMHSA-N
MW248.31 g/mol
LogP1.75
Rot. Bonds4

About (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one (PubChem CID 7730857) has the molecular formula C11H12N4OS and a molecular weight of 248.31 g/mol. Its IUPAC name is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
PubChem CID7730857
Molecular FormulaC11H12N4OS
Molecular Weight248.31 g/mol
Exact Mass248.07
IUPAC Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)c1ccccc1
InChIInChI=1S/C11H12N4OS/c1-7(17-11-13-10(12)14-15-11)9(16)8-5-3-2-4-6-8/h2-7H,1H3,(H3,12,13,14,15)/t7-/m0/s1
InChIKeyFHOLNOXJFLMCQN-ZETCQYMHSA-N
XLogP1.75
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-indol-3-yl)propan-1-one
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CID 130685553
2-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-phenylpropan-1-one
CID 154796953
(2S)-1-(4-methylphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
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(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-1-ylpropanamide
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(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7908448
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
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(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1,2-bis(4-methylphenyl)ethanone
CID 2640722
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4-dimethoxyphenyl)propan-1-one
CID 2639060
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 4013525
6-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-4-methyl-1,4-benzoxazin-3-one
CID 46303556
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one?
The IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one (CID 7730857) is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one.
What is the SMILES notation for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one?
The canonical SMILES for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one is C[C@H](Sc1n[nH]c(N)n1)C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one?
The InChIKey is FHOLNOXJFLMCQN-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12N4OS/c1-7(17-11-13-10(12)14-15-11)9(16)8-5-3-2-4-6-8/h2-7H,1H3,(H3,12,13,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one?
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one has a molecular weight of 248.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one is sourced from PubChem (CID 7730857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).