(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C16H23N5OS — CID 25346938

IUPAC(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(C)c1nc(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)n[nH]1
InChIInChI=1S/C16H23N5OS/c1-10(2)14-18-16(20-19-14)23-11(3)15(22)17-12-6-8-13(9-7-12)21(4)5/h6-11H,1-5H3,(H,17,22)(H,18,19,20)/t11-/m1/s1
InChIKeyCGEVYHNCWCBSAQ-LLVKDONJSA-N
MW333.46 g/mol
LogP3.11
Rot. Bonds6

About (2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 25346938) has the molecular formula C16H23N5OS and a molecular weight of 333.46 g/mol. Its IUPAC name is (2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID25346938
Molecular FormulaC16H23N5OS
Molecular Weight333.46 g/mol
Exact Mass333.16
IUPAC Name(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCC(C)c1nc(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)n[nH]1
InChIInChI=1S/C16H23N5OS/c1-10(2)14-18-16(20-19-14)23-11(3)15(22)17-12-6-8-13(9-7-12)21(4)5/h6-11H,1-5H3,(H,17,22)(H,18,19,20)/t11-/m1/s1
InChIKeyCGEVYHNCWCBSAQ-LLVKDONJSA-N
XLogP3.11
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2R)-N-[4-(dimethylamino)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
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(2R)-2-(4-acetamidophenyl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
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(2S)-N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
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(2S)-N-(4-ethoxyphenyl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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(2R)-N-[4-(dimethylamino)phenyl]-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
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(2S)-N-(4-acetylphenyl)-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 40799088
(2R)-N-cyclopentyl-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 41012744
(2R)-N-(4-fluorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 25346938) is (2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CC(C)c1nc(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)n[nH]1.
What is the InChIKey of (2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is CGEVYHNCWCBSAQ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23N5OS/c1-10(2)14-18-16(20-19-14)23-11(3)15(22)17-12-6-8-13(9-7-12)21(4)5/h6-11H,1-5H3,(H,17,22)(H,18,19,20)/t11-/m1/s1.
What are the key properties of (2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 333.46 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(dimethylamino)phenyl]-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 25346938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).