(5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole

C19H17N7S2 — CID 33275200

IUPAC(5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCc1ccccc1-n1cnnc1SC[C@H]1CSc2nnc(-c3ccncc3)n21
InChIInChI=1S/C19H17N7S2/c1-13-4-2-3-5-16(13)25-12-21-23-18(25)27-10-15-11-28-19-24-22-17(26(15)19)14-6-8-20-9-7-14/h2-9,12,15H,10-11H2,1H3/t15-/m0/s1
InChIKeyBWGSBDATVPBDOP-HNNXBMFYSA-N
MW407.53 g/mol
LogP3.67
Rot. Bonds5

About (5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole

(5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 33275200) has the molecular formula C19H17N7S2 and a molecular weight of 407.53 g/mol. Its IUPAC name is (5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name(5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID33275200
Molecular FormulaC19H17N7S2
Molecular Weight407.53 g/mol
Exact Mass407.10
IUPAC Name(5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESCc1ccccc1-n1cnnc1SC[C@H]1CSc2nnc(-c3ccncc3)n21
InChIInChI=1S/C19H17N7S2/c1-13-4-2-3-5-16(13)25-12-21-23-18(25)27-10-15-11-28-19-24-22-17(26(15)19)14-6-8-20-9-7-14/h2-9,12,15H,10-11H2,1H3/t15-/m0/s1
InChIKeyBWGSBDATVPBDOP-HNNXBMFYSA-N
XLogP3.67
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole with MolForge

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Related Compounds

2-(furan-2-yl)-5-[[(5S)-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 33279095
3-ethyl-2-[[(5R)-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 33363330
3-ethyl-2-[(3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 42891387
2-(furan-2-yl)-5-[[(5R)-3-phenyl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 33279090
4-[5-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 2480714
1-(2,3-dihydroindol-1-yl)-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7257775
5-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-3-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 55604320
4-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-thiophen-3-yl-1,3-thiazole
CID 27931128
N-cyclooctyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41425166
1-methyl-2-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]piperidine
CID 112778093
N-[(1R,2S)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257654
N-[(1R,2R)-2-methylcyclohexyl]-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7257652

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of (5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 33275200) is (5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for (5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for (5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole is Cc1ccccc1-n1cnnc1SC[C@H]1CSc2nnc(-c3ccncc3)n21.
What is the InChIKey of (5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is BWGSBDATVPBDOP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H17N7S2/c1-13-4-2-3-5-16(13)25-12-21-23-18(25)27-10-15-11-28-19-24-22-17(26(15)19)14-6-8-20-9-7-14/h2-9,12,15H,10-11H2,1H3/t15-/m0/s1.
What are the key properties of (5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
(5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 407.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-pyridin-4-yl-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 33275200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).