3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole

C9H14ClN3 — CID 130921340

IUPAC3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1C1(C(C)C)CC1
InChIInChI=1S/C9H14ClN3/c1-6(2)9(4-5-9)13-7(3)11-12-8(13)10/h6H,4-5H2,1-3H3
InChIKeyNAELNQCWASYHSN-UHFFFAOYSA-N
MW199.69 g/mol
LogP2.39
Rot. Bonds2

About 3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole

3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole (PubChem CID 130921340) has the molecular formula C9H14ClN3 and a molecular weight of 199.69 g/mol. Its IUPAC name is 3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole
PubChem CID130921340
Molecular FormulaC9H14ClN3
Molecular Weight199.69 g/mol
Exact Mass199.09
IUPAC Name3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole
SMILESCc1nnc(Cl)n1C1(C(C)C)CC1
InChIInChI=1S/C9H14ClN3/c1-6(2)9(4-5-9)13-7(3)11-12-8(13)10/h6H,4-5H2,1-3H3
InChIKeyNAELNQCWASYHSN-UHFFFAOYSA-N
XLogP2.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.69
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole (CID 130921340) is 3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole is Cc1nnc(Cl)n1C1(C(C)C)CC1.
What is the InChIKey of 3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole?
The InChIKey is NAELNQCWASYHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3/c1-6(2)9(4-5-9)13-7(3)11-12-8(13)10/h6H,4-5H2,1-3H3.
What are the key properties of 3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole?
3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole has a molecular weight of 199.69 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methyl-4-(1-propan-2-ylcyclopropyl)-1,2,4-triazole is sourced from PubChem (CID 130921340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).