5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole

C21H21ClN6OS — CID 42888840

IUPAC5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCc1c(Cl)cccc1-n1c(SC(C)c2nc(C(C)C)no2)nnc1-c1ccncc1
InChIInChI=1S/C21H21ClN6OS/c1-12(2)18-24-20(29-27-18)14(4)30-21-26-25-19(15-8-10-23-11-9-15)28(21)17-7-5-6-16(22)13(17)3/h5-12,14H,1-4H3
InChIKeyDFUYOMLLXJKJJU-UHFFFAOYSA-N
MW440.96 g/mol
LogP5.65
Rot. Bonds6

About 5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 42888840) has the molecular formula C21H21ClN6OS and a molecular weight of 440.96 g/mol. Its IUPAC name is 5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID42888840
Molecular FormulaC21H21ClN6OS
Molecular Weight440.96 g/mol
Exact Mass440.12
IUPAC Name5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCc1c(Cl)cccc1-n1c(SC(C)c2nc(C(C)C)no2)nnc1-c1ccncc1
InChIInChI=1S/C21H21ClN6OS/c1-12(2)18-24-20(29-27-18)14(4)30-21-26-25-19(15-8-10-23-11-9-15)28(21)17-7-5-6-16(22)13(17)3/h5-12,14H,1-4H3
InChIKeyDFUYOMLLXJKJJU-UHFFFAOYSA-N
XLogP5.65
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.96
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

3-propan-2-yl-5-[1-[[4-(2-propan-2-ylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1,2,4-oxadiazole
CID 42884704
5-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 55522498
5-[(1S)-1-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 35163510
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16532767
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 8911193
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylacetamide
CID 2594837
(2S)-2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 41142132
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-3-pyridinyl)propanamide
CID 55419308
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 16532822
4-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31712517
5-[(1S)-1-[(4-phenyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 25349236
2-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 16532747

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 42888840) is 5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole is Cc1c(Cl)cccc1-n1c(SC(C)c2nc(C(C)C)no2)nnc1-c1ccncc1.
What is the InChIKey of 5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is DFUYOMLLXJKJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6OS/c1-12(2)18-24-20(29-27-18)14(4)30-21-26-25-19(15-8-10-23-11-9-15)28(21)17-7-5-6-16(22)13(17)3/h5-12,14H,1-4H3.
What are the key properties of 5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 440.96 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[4-(3-chloro-2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 42888840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).