(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

C16H18N4O3S — CID 7426836

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N4O3S/c1-9(24-16-19-18-14(20(16)2)10-3-4-10)15(21)17-11-5-6-12-13(7-11)23-8-22-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)/t9-/m0/s1
InChIKeyHRPABNMYHIVZHK-VIFPVBQESA-N
MW346.41 g/mol
LogP2.54
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 7426836) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID7426836
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H18N4O3S/c1-9(24-16-19-18-14(20(16)2)10-3-4-10)15(21)17-11-5-6-12-13(7-11)23-8-22-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)/t9-/m0/s1
InChIKeyHRPABNMYHIVZHK-VIFPVBQESA-N
XLogP2.54
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7426837
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723972
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2518100
(2S)-N-(4-acetamidophenyl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7421684
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8723222
(2R)-N-(1,3-benzodioxol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2515086
(2R)-N-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41002996
N-[(1S)-1-[5-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990292
(2S)-N-(1,3-benzodioxol-5-yl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 7877041
N-[(1S)-1-[5-[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-chlorobenzamide
CID 41002929
2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 18091234
N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42969214

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 7426836) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is C[C@H](Sc1nnc(C2CC2)n1C)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is HRPABNMYHIVZHK-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-9(24-16-19-18-14(20(16)2)10-3-4-10)15(21)17-11-5-6-12-13(7-11)23-8-22-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)/t9-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 346.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 7426836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).