(2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one

C17H21N5O2S — CID 125156991

IUPAC(2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(S[C@H](C)C(=O)N2CCN(C(=O)c3ncn[nH]3)CC2)cc1
InChIInChI=1S/C17H21N5O2S/c1-12-3-5-14(6-4-12)25-13(2)16(23)21-7-9-22(10-8-21)17(24)15-18-11-19-20-15/h3-6,11,13H,7-10H2,1-2H3,(H,18,19,20)/t13-/m1/s1
InChIKeyNNQAHXYTJZXCDS-CYBMUJFWSA-N
MW359.46 g/mol
LogP1.58
Rot. Bonds4

About (2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one

(2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 125156991) has the molecular formula C17H21N5O2S and a molecular weight of 359.46 g/mol. Its IUPAC name is (2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID125156991
Molecular FormulaC17H21N5O2S
Molecular Weight359.46 g/mol
Exact Mass359.14
IUPAC Name(2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(S[C@H](C)C(=O)N2CCN(C(=O)c3ncn[nH]3)CC2)cc1
InChIInChI=1S/C17H21N5O2S/c1-12-3-5-14(6-4-12)25-13(2)16(23)21-7-9-22(10-8-21)17(24)15-18-11-19-20-15/h3-6,11,13H,7-10H2,1-2H3,(H,18,19,20)/t13-/m1/s1
InChIKeyNNQAHXYTJZXCDS-CYBMUJFWSA-N
XLogP1.58
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-methylphenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 39074926
(2R)-2-(4-methylphenyl)sulfanyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9427598
(2S)-1-pyrrolidin-1-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 7785039
1-[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 848339
2-(4-methylphenyl)sulfanyl-N-(1H-1,2,4-triazol-5-yl)propanamide
CID 2977752
(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone
CID 97202446
2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 131929591
(2R)-2-(4-methylphenyl)sulfanyl-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-1-one
CID 97189345
(2R)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 125163629
1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 118765034
2-(2-propylbenzimidazol-1-yl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 46993472
(2R)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 9429445

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one (CID 125156991) is (2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one is Cc1ccc(S[C@H](C)C(=O)N2CCN(C(=O)c3ncn[nH]3)CC2)cc1.
What is the InChIKey of (2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is NNQAHXYTJZXCDS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N5O2S/c1-12-3-5-14(6-4-12)25-13(2)16(23)21-7-9-22(10-8-21)17(24)15-18-11-19-20-15/h3-6,11,13H,7-10H2,1-2H3,(H,18,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one?
(2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 359.46 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylphenyl)sulfanyl-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 125156991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).