(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide

C19H15N5O3S — CID 7704629

IUPAC(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H15N5O3S/c1-9(28-19-22-18(20)23-24-19)17(27)21-10-6-7-13-14(8-10)16(26)12-5-3-2-4-11(12)15(13)25/h2-9H,1H3,(H,21,27)(H3,20,22,23,24)/t9-/m0/s1
InChIKeyOQPNVYGQCRJXHS-VIFPVBQESA-N
MW393.43 g/mol
LogP2.28
Rot. Bonds4

About (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide

(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide (PubChem CID 7704629) has the molecular formula C19H15N5O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
PubChem CID7704629
Molecular FormulaC19H15N5O3S
Molecular Weight393.43 g/mol
Exact Mass393.09
IUPAC Name(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide
SMILESC[C@H](Sc1n[nH]c(N)n1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H15N5O3S/c1-9(28-19-22-18(20)23-24-19)17(27)21-10-6-7-13-14(8-10)16(26)12-5-3-2-4-11(12)15(13)25/h2-9H,1H3,(H,21,27)(H3,20,22,23,24)/t9-/m0/s1
InChIKeyOQPNVYGQCRJXHS-VIFPVBQESA-N
XLogP2.28
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

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2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
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N-(3-aminophenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 61345887
(2R)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,5-trichlorophenyl)propanamide
CID 2340259
2-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3125720
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylpropanamide
CID 51318086
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45352647
2-(2,4-difluorophenyl)sulfanyl-N-(9,10-dioxoanthracen-2-yl)propanamide
CID 60597843
N-(9,10-dioxoanthracen-2-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 18281964
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylpropan-1-one
CID 7730857
(2S)-N-(9,10-dioxoanthracen-2-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropanamide
CID 8605480

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide?
The IUPAC name of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide (CID 7704629) is (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide?
The canonical SMILES for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide is C[C@H](Sc1n[nH]c(N)n1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide?
The InChIKey is OQPNVYGQCRJXHS-VIFPVBQESA-N. The full InChI is InChI=1S/C19H15N5O3S/c1-9(28-19-22-18(20)23-24-19)17(27)21-10-6-7-13-14(8-10)16(26)12-5-3-2-4-11(12)15(13)25/h2-9H,1H3,(H,21,27)(H3,20,22,23,24)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide?
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide has a molecular weight of 393.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9,10-dioxoanthracen-2-yl)propanamide is sourced from PubChem (CID 7704629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).