carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole

C10H8ClN3O2S — CID 176535849

IUPACcarbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole
SMILESClc1ccccc1CSc1cn[nH]n1.O=C=O
InChIInChI=1S/C9H8ClN3S.CO2/c10-8-4-2-1-3-7(8)6-14-9-5-11-13-12-9;2-1-3/h1-5H,6H2,(H,11,12,13);
InChIKeyLHCDCXIAMVBLFU-UHFFFAOYSA-N
MW269.71 g/mol
LogP2.17
Rot. Bonds3

About carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole

carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole (PubChem CID 176535849) has the molecular formula C10H8ClN3O2S and a molecular weight of 269.71 g/mol. Its IUPAC name is carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole.

Molecular Properties

Compound Namecarbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole
PubChem CID176535849
Molecular FormulaC10H8ClN3O2S
Molecular Weight269.71 g/mol
Exact Mass269.00
IUPAC Namecarbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole
SMILESClc1ccccc1CSc1cn[nH]n1.O=C=O
InChIInChI=1S/C9H8ClN3S.CO2/c10-8-4-2-1-3-7(8)6-14-9-5-11-13-12-9;2-1-3/h1-5H,6H2,(H,11,12,13);
InChIKeyLHCDCXIAMVBLFU-UHFFFAOYSA-N
XLogP2.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-chlorophenyl)methylsulfanyl]pyrazine-2-carboxylic acid
CID 103290004
carbon dioxide;4-[2-(2-chlorophenyl)ethenyl]-2H-triazole
CID 176538051
2-(2H-triazol-4-ylsulfanylmethyl)indolizine-1-carbonitrile
CID 75379263
4-benzylsulfanyl-6-[(2-chlorophenyl)methylsulfanyl]pyrimidine
CID 95918204
4-chloro-6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-2-amine
CID 103288736
3-[(2-chlorophenyl)methylsulfanyl]-6-phenyl-1,2,4-triazine
CID 2963013
3-chloro-2-[(2-chlorophenyl)methylsulfanyl]pyridine
CID 47152859
3-[(2-chlorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1H-1,2,4-triazole
CID 5030402
6-[(2-chlorophenyl)methylsulfanyl]-N,N-diethylpyridine-3-sulfonamide
CID 40663670
4-[4-(2H-triazol-4-ylsulfanyl)butylsulfanyl]-2H-triazole
CID 20793647
[3-[(2-chlorophenyl)methylsulfanyl]-4-pyridinyl]methanamine
CID 103288916
2-[6-[(2-chlorophenyl)methylsulfanyl]pyrimidin-4-yl]sulfanyl-1-(4-fluorophenyl)ethanone
CID 95918220

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole?
The IUPAC name of carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole (CID 176535849) is carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole.
What is the SMILES notation for carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole?
The canonical SMILES for carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole is Clc1ccccc1CSc1cn[nH]n1.O=C=O.
What is the InChIKey of carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole?
The InChIKey is LHCDCXIAMVBLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S.CO2/c10-8-4-2-1-3-7(8)6-14-9-5-11-13-12-9;2-1-3/h1-5H,6H2,(H,11,12,13);.
What are the key properties of carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole?
carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole has a molecular weight of 269.71 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-[(2-chlorophenyl)methylsulfanyl]-2H-triazole is sourced from PubChem (CID 176535849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).