3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile

C18H16ClN5O2S2 — CID 133424377

IUPAC3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCOc1ccc(-c2nnc(Sc3snc(Cl)c3C#N)n2CC2CCCO2)cc1
InChIInChI=1S/C18H16ClN5O2S2/c1-25-12-6-4-11(5-7-12)16-21-22-18(24(16)10-13-3-2-8-26-13)27-17-14(9-20)15(19)23-28-17/h4-7,13H,2-3,8,10H2,1H3
InChIKeyLVCFDUIEBOTQHK-UHFFFAOYSA-N
MW433.95 g/mol
LogP4.27
Rot. Bonds6

About 3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile

3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile (PubChem CID 133424377) has the molecular formula C18H16ClN5O2S2 and a molecular weight of 433.95 g/mol. Its IUPAC name is 3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
PubChem CID133424377
Molecular FormulaC18H16ClN5O2S2
Molecular Weight433.95 g/mol
Exact Mass433.04
IUPAC Name3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile
SMILESCOc1ccc(-c2nnc(Sc3snc(Cl)c3C#N)n2CC2CCCO2)cc1
InChIInChI=1S/C18H16ClN5O2S2/c1-25-12-6-4-11(5-7-12)16-21-22-18(24(16)10-13-3-2-8-26-13)27-17-14(9-20)15(19)23-28-17/h4-7,13H,2-3,8,10H2,1H3
InChIKeyLVCFDUIEBOTQHK-UHFFFAOYSA-N
XLogP4.27
TPSA85.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.95
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-5-prop-2-enylsulfanyl-1,2,4-triazole
CID 78761722
3-(4-methoxyphenyl)-5-[(4-methylphenyl)methylsulfanyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazole
CID 7459369
4-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]thieno[3,2-d]pyrimidine
CID 24561393
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 7862241
N-(2,6-dichlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537725
N-(4-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16537721
2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 7459371
2-[1-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethyl]-5-methyl-1,3-oxazole
CID 75398765
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7459395
6-chloro-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 41165795
N-(3-chlorophenyl)-2-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16537606
5-[(1S)-1-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 30823954

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile (CID 133424377) is 3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile is COc1ccc(-c2nnc(Sc3snc(Cl)c3C#N)n2CC2CCCO2)cc1.
What is the InChIKey of 3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
The InChIKey is LVCFDUIEBOTQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S2/c1-25-12-6-4-11(5-7-12)16-21-22-18(24(16)10-13-3-2-8-26-13)27-17-14(9-20)15(19)23-28-17/h4-7,13H,2-3,8,10H2,1H3.
What are the key properties of 3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile?
3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile has a molecular weight of 433.95 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[5-(4-methoxyphenyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 133424377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).