(3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol

C13H14Cl2N4O — CID 131890993

IUPAC(3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESCc1nc([C@@H]2C[C@@H](O)CN2)n(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C13H14Cl2N4O/c1-7-17-13(11-5-9(20)6-16-11)19(18-7)12-4-8(14)2-3-10(12)15/h2-4,9,11,16,20H,5-6H2,1H3/t9-,11+/m1/s1
InChIKeySTMBMNGSJGGYSP-KOLCDFICSA-N
MW313.19 g/mol
LogP2.28
Rot. Bonds2

About (3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol

(3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol (PubChem CID 131890993) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is (3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol
PubChem CID131890993
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name(3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol
SMILESCc1nc([C@@H]2C[C@@H](O)CN2)n(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C13H14Cl2N4O/c1-7-17-13(11-5-9(20)6-16-11)19(18-7)12-4-8(14)2-3-10(12)15/h2-4,9,11,16,20H,5-6H2,1H3/t9-,11+/m1/s1
InChIKeySTMBMNGSJGGYSP-KOLCDFICSA-N
XLogP2.28
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chloro-2-methylphenyl)-5-[(2S)-2,5-dihydro-1H-pyrrol-2-yl]-3-methyl-1,2,4-triazole
CID 95200424
(3R,5S)-5-(5-chloro-1,3-benzothiazol-2-yl)pyrrolidin-3-ol
CID 175964108
(3R,5S)-5-[2-butyl-5-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]pyrrolidin-3-ol
CID 131943389
6-[2-(5-chloro-2-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552290
6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 138516864
7-[[(Z)-3-amino-3-(2-methylphenyl)prop-2-enylidene]amino]-5-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[2,3-d][1,2]oxazol-6-ol
CID 164563122
(5S)-5-[4-methyl-5-(methylamino)-1,2,4-triazol-3-yl]pyrrolidin-3-ol
CID 104911717
5-(2-chlorophenyl)pyrrolidin-3-ol;hydrochloride
CID 115039948
5-[(E)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 156682872
(2R,3R,4S,5R,6S)-5-[(Z)-3-bromoprop-2-enoxy]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
CID 138506014
6-[2-(5-chloro-2-cyclopropylphenyl)-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(hydroxymethyl)oxan-3-ol
CID 142552480
2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-N-[2-[[2-[4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetyl]amino]ethyl]acetamide
CID 162695218

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol (CID 131890993) is (3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol is Cc1nc([C@@H]2C[C@@H](O)CN2)n(-c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of (3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
The InChIKey is STMBMNGSJGGYSP-KOLCDFICSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c1-7-17-13(11-5-9(20)6-16-11)19(18-7)12-4-8(14)2-3-10(12)15/h2-4,9,11,16,20H,5-6H2,1H3/t9-,11+/m1/s1.
What are the key properties of (3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol?
(3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol has a molecular weight of 313.19 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 131890993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).