3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole

C9H16ClN3S — CID 63960247

IUPAC3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCCSC
InChIInChI=1S/C9H16ClN3S/c1-3-5-8-11-12-9(10)13(8)6-4-7-14-2/h3-7H2,1-2H3
InChIKeyMYYHEXMRIWBEPC-UHFFFAOYSA-N
MW233.77 g/mol
LogP2.64
Rot. Bonds6

About 3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole

3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole (PubChem CID 63960247) has the molecular formula C9H16ClN3S and a molecular weight of 233.77 g/mol. Its IUPAC name is 3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole
PubChem CID63960247
Molecular FormulaC9H16ClN3S
Molecular Weight233.77 g/mol
Exact Mass233.08
IUPAC Name3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole
SMILESCCCc1nnc(Cl)n1CCCSC
InChIInChI=1S/C9H16ClN3S/c1-3-5-8-11-12-9(10)13(8)6-4-7-14-2/h3-7H2,1-2H3
InChIKeyMYYHEXMRIWBEPC-UHFFFAOYSA-N
XLogP2.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.77
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(2,2-difluoroethyl)-5-propyl-1,2,4-triazole
CID 115408772
3-chloro-4-[(4-methylphenyl)methyl]-5-propyl-1,2,4-triazole
CID 63384540
3-chloro-4-[(1-methylcyclopentyl)methyl]-5-propyl-1,2,4-triazole
CID 63829791
3-chloro-4-pentan-3-yl-5-propyl-1,2,4-triazole
CID 63384290
6,7-dimethyl-1-(3-methylsulfanylpropyl)-2-propylimidazo[4,5-c]pyridine
CID 141082432
3-(chloromethyl)-4,5-dipropyl-1,2,4-triazole
CID 115398299
3-ethyl-4-(3-methylsulfanylpropyl)-1H-1,2,4-triazole-5-thione
CID 63958853
4-[3-(diethylazaniumyl)propyl]-5-propyl-1,2,4-triazole-3-thiolate
CID 29073214
2-[(3-chloro-5-propyl-1,2,4-triazol-4-yl)methyl]-3-methylpyridine
CID 63385592
3-chloro-4-(oxan-3-ylmethyl)-5-propyl-1,2,4-triazole
CID 63389044
3-chloro-5-ethyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole
CID 63385114
3-chloro-5-methyl-4-propyl-1,2,4-triazole
CID 63384341

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole?
The IUPAC name of 3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole (CID 63960247) is 3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole is CCCc1nnc(Cl)n1CCCSC.
What is the InChIKey of 3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole?
The InChIKey is MYYHEXMRIWBEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3S/c1-3-5-8-11-12-9(10)13(8)6-4-7-14-2/h3-7H2,1-2H3.
What are the key properties of 3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole?
3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole has a molecular weight of 233.77 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-methylsulfanylpropyl)-5-propyl-1,2,4-triazole is sourced from PubChem (CID 63960247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).