3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole

C6H12ClN3 — CID 69386693

IUPAC3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(C)C1Cl
InChIInChI=1S/C6H12ClN3/c1-3-4-10-6(7)9(2)5-8-10/h5-6H,3-4H2,1-2H3
InChIKeyDEDYHAPMPHMCOW-UHFFFAOYSA-N
MW161.64 g/mol
LogP1.11
Rot. Bonds2

About 3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole

3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole (PubChem CID 69386693) has the molecular formula C6H12ClN3 and a molecular weight of 161.64 g/mol. Its IUPAC name is 3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole
PubChem CID69386693
Molecular FormulaC6H12ClN3
Molecular Weight161.64 g/mol
Exact Mass161.07
IUPAC Name3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole
SMILESCCCN1N=CN(C)C1Cl
InChIInChI=1S/C6H12ClN3/c1-3-4-10-6(7)9(2)5-8-10/h5-6H,3-4H2,1-2H3
InChIKeyDEDYHAPMPHMCOW-UHFFFAOYSA-N
XLogP1.11
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.64
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
CID 69387974
3-chloro-2,4-dipropyl-3H-1,2,4-triazole
CID 69383310
4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69388337
4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87803438
3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69385369
3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 87806667
3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69404445
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
CID 69385535
3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381611
3-ethyl-2-propyl-3H-1,2,4-triazole-4-carbonitrile
CID 87804185
4-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-2-propyl-3H-1,2,4-triazole
CID 69381848
4-butyl-3-tert-butyl-2-propyl-3H-1,2,4-triazole
CID 69384712

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole?
The IUPAC name of 3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole (CID 69386693) is 3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole?
The canonical SMILES for 3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole is CCCN1N=CN(C)C1Cl.
What is the InChIKey of 3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole?
The InChIKey is DEDYHAPMPHMCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClN3/c1-3-4-10-6(7)9(2)5-8-10/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole?
3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole has a molecular weight of 161.64 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole is sourced from PubChem (CID 69386693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).