5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole

C9H14ClN3S — CID 79600542

IUPAC5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole
SMILESClCc1nc(CSC2CCCC2)n[nH]1
InChIInChI=1S/C9H14ClN3S/c10-5-8-11-9(13-12-8)6-14-7-3-1-2-4-7/h7H,1-6H2,(H,11,12,13)
InChIKeyRSIFGALUAGJMEX-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.72
Rot. Bonds4

About 5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole

5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole (PubChem CID 79600542) has the molecular formula C9H14ClN3S and a molecular weight of 231.75 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole
PubChem CID79600542
Molecular FormulaC9H14ClN3S
Molecular Weight231.75 g/mol
Exact Mass231.06
IUPAC Name5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole
SMILESClCc1nc(CSC2CCCC2)n[nH]1
InChIInChI=1S/C9H14ClN3S/c10-5-8-11-9(13-12-8)6-14-7-3-1-2-4-7/h7H,1-6H2,(H,11,12,13)
InChIKeyRSIFGALUAGJMEX-UHFFFAOYSA-N
XLogP2.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[5-(cyclohexylsulfanylmethyl)-1H-1,2,4-triazol-3-yl]ethanamine
CID 65144274
5-(chloromethyl)-3-ethyl-1H-1,2,4-triazole
CID 23462202
4-chloro-2-(cyclohexylsulfanylmethyl)-6-propan-2-ylpyrimidine
CID 65139776
5-(3-chloropropyl)-3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazole
CID 65141260
4-chloro-2-(cyclohexylsulfanylmethyl)pyrimidine
CID 65139777
4-chloro-2-(cyclopentylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)pyrimidine
CID 106715370
4-chloro-2-(cyclohexylsulfanylmethyl)-5-iodo-6-methylpyrimidine
CID 66292323
2-(cyclohexylsulfanylmethyl)-6-cyclopropylpyrimidin-4-amine
CID 65144022
5-bromo-4-chloro-2-(cyclopentylsulfanylmethyl)-6-ethylpyrimidine
CID 66294627
2-(cyclohexylsulfanylmethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 114738325
[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65141214
2-(cyclohexylsulfanylmethyl)pyrimidin-5-amine
CID 65139971

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole (CID 79600542) is 5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole is ClCc1nc(CSC2CCCC2)n[nH]1.
What is the InChIKey of 5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole?
The InChIKey is RSIFGALUAGJMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3S/c10-5-8-11-9(13-12-8)6-14-7-3-1-2-4-7/h7H,1-6H2,(H,11,12,13).
What are the key properties of 5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole?
5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole has a molecular weight of 231.75 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(cyclopentylsulfanylmethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 79600542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).