(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

C15H17Cl2N5OS — CID 7582446

IUPAC(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](Sc1nnc(-c2cc(Cl)ccc2Cl)n1N)C(=O)N1CCCC1
InChIInChI=1S/C15H17Cl2N5OS/c1-9(14(23)21-6-2-3-7-21)24-15-20-19-13(22(15)18)11-8-10(16)4-5-12(11)17/h4-5,8-9H,2-3,6-7,18H2,1H3/t9-/m0/s1
InChIKeyWHMJWNLEXJNLIO-VIFPVBQESA-N
MW386.31 g/mol
LogP3.07
Rot. Bonds4

About (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 7582446) has the molecular formula C15H17Cl2N5OS and a molecular weight of 386.31 g/mol. Its IUPAC name is (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID7582446
Molecular FormulaC15H17Cl2N5OS
Molecular Weight386.31 g/mol
Exact Mass385.05
IUPAC Name(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@H](Sc1nnc(-c2cc(Cl)ccc2Cl)n1N)C(=O)N1CCCC1
InChIInChI=1S/C15H17Cl2N5OS/c1-9(14(23)21-6-2-3-7-21)24-15-20-19-13(22(15)18)11-8-10(16)4-5-12(11)17/h4-5,8-9H,2-3,6-7,18H2,1H3/t9-/m0/s1
InChIKeyWHMJWNLEXJNLIO-VIFPVBQESA-N
XLogP3.07
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7915695
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7582582
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 24647637
(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-yl-2-phenylethanone
CID 40791553
(2S)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7879532
(2R)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoyl-3-methylbutanamide
CID 7915698
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7915713
2-(2-amino-4-chlorophenyl)sulfanyl-1-(azepan-1-yl)propan-1-one
CID 43117482
3-(2,5-dichlorophenyl)-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-amine
CID 7570021
(2R)-2-[[4-amino-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chlorophenyl)propanamide
CID 7269814
2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7582351
(2R)-2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 7183735

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one (CID 7582446) is (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is C[C@H](Sc1nnc(-c2cc(Cl)ccc2Cl)n1N)C(=O)N1CCCC1.
What is the InChIKey of (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is WHMJWNLEXJNLIO-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17Cl2N5OS/c1-9(14(23)21-6-2-3-7-21)24-15-20-19-13(22(15)18)11-8-10(16)4-5-12(11)17/h4-5,8-9H,2-3,6-7,18H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 386.31 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-amino-5-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 7582446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).