3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole

C9H14ClN3O — CID 130491801

IUPAC3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1C1CCOCC1C
InChIInChI=1S/C9H14ClN3O/c1-6-5-14-4-3-8(6)13-7(2)11-12-9(13)10/h6,8H,3-5H2,1-2H3
InChIKeyJVZJQDFJDMYCAA-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.84
Rot. Bonds1

About 3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole

3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole (PubChem CID 130491801) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole
PubChem CID130491801
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1C1CCOCC1C
InChIInChI=1S/C9H14ClN3O/c1-6-5-14-4-3-8(6)13-7(2)11-12-9(13)10/h6,8H,3-5H2,1-2H3
InChIKeyJVZJQDFJDMYCAA-UHFFFAOYSA-N
XLogP1.84
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(3-methyloxan-4-yl)-1H-1,2,4-triazole-5-thione
CID 130491757
2-chloro-1-[(3R,4S)-3-methyloxan-4-yl]-5-(trifluoromethyl)benzimidazole
CID 178002732
1-(3-methyloxan-4-yl)tetrazol-5-amine
CID 130491831
3-tert-butyl-5-chloro-4-(2-methylcyclopentyl)-1,2,4-triazole
CID 63385738
3-chloro-4-(2,4-dimethylcyclohexyl)-5-ethyl-1,2,4-triazole
CID 63997971
5-bromo-3-(3-methyloxan-4-yl)-1H-benzimidazole-2-thione
CID 114241137
3-chloro-5-cyclopropyl-4-(2,3-dimethylcyclopentyl)-1,2,4-triazole
CID 64923468
4-fluoro-3-[(3R)-3-methyloxan-4-yl]-1H-benzimidazol-2-one
CID 178002448
5-amino-1-(3-methyloxan-4-yl)pyrazole-4-carbonitrile
CID 76705563
(3S,4S)-3-methyloxane-4-sulfonyl chloride
CID 98084898
3-tert-butyl-5-chloro-4-(2,3-dimethylcyclopentyl)-1,2,4-triazole
CID 64923275
3,3-dimethyl-1-(3-methyloxan-4-yl)piperazine-2,5-dione
CID 114241401

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole (CID 130491801) is 3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole is Cc1nnc(Cl)n1C1CCOCC1C.
What is the InChIKey of 3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole?
The InChIKey is JVZJQDFJDMYCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-6-5-14-4-3-8(6)13-7(2)11-12-9(13)10/h6,8H,3-5H2,1-2H3.
What are the key properties of 3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole?
3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole has a molecular weight of 215.68 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-(3-methyloxan-4-yl)-1,2,4-triazole is sourced from PubChem (CID 130491801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).