(1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

C20H21ClN6S — CID 25352259

IUPAC(1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESC[C@H](c1nnc(SCc2cn3ccccc3n2)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C20H21ClN6S/c1-14(25(2)3)19-23-24-20(27(19)17-9-7-15(21)8-10-17)28-13-16-12-26-11-5-4-6-18(26)22-16/h4-12,14H,13H2,1-3H3/t14-/m1/s1
InChIKeyQSFYKTCUGIALDA-CQSZACIVSA-N
MW412.95 g/mol
LogP4.48
Rot. Bonds6

About (1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine

(1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (PubChem CID 25352259) has the molecular formula C20H21ClN6S and a molecular weight of 412.95 g/mol. Its IUPAC name is (1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name(1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
PubChem CID25352259
Molecular FormulaC20H21ClN6S
Molecular Weight412.95 g/mol
Exact Mass412.12
IUPAC Name(1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
SMILESC[C@H](c1nnc(SCc2cn3ccccc3n2)n1-c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C20H21ClN6S/c1-14(25(2)3)19-23-24-20(27(19)17-9-7-15(21)8-10-17)28-13-16-12-26-11-5-4-6-18(26)22-16/h4-12,14H,13H2,1-3H3/t14-/m1/s1
InChIKeyQSFYKTCUGIALDA-CQSZACIVSA-N
XLogP4.48
TPSA51.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1S)-1-[5-[(1-benzylimidazol-2-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 51726333
1-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2494503
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 40521037
3-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol
CID 40953231
(1S)-1-[5-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 93240469
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethyl-N-naphthalen-1-ylacetamide
CID 40935688
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 55400452
(1R)-1-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine
CID 7249760
2-[[5-(2-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 112782426
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2493818
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 7249950
2-[[4-(4-chlorophenyl)-5-[(1S)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 41029847

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of (1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine (CID 25352259) is (1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for (1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for (1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is C[C@H](c1nnc(SCc2cn3ccccc3n2)n1-c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of (1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
The InChIKey is QSFYKTCUGIALDA-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21ClN6S/c1-14(25(2)3)19-23-24-20(27(19)17-9-7-15(21)8-10-17)28-13-16-12-26-11-5-4-6-18(26)22-16/h4-12,14H,13H2,1-3H3/t14-/m1/s1.
What are the key properties of (1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine?
(1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine has a molecular weight of 412.95 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(4-chlorophenyl)-5-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 25352259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).