1,5-dimethyl-4-propan-2-yltriazole

C7H13N3 — CID 58763558

IUPAC1,5-dimethyl-4-propan-2-yltriazole
SMILESCc1c(C(C)C)nnn1C
InChIInChI=1S/C7H13N3/c1-5(2)7-6(3)10(4)9-8-7/h5H,1-4H3
InChIKeyBPPNHVBMHULTPG-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.25
Rot. Bonds1

About 1,5-dimethyl-4-propan-2-yltriazole

1,5-dimethyl-4-propan-2-yltriazole (PubChem CID 58763558) has the molecular formula C7H13N3 and a molecular weight of 139.20 g/mol. Its IUPAC name is 1,5-dimethyl-4-propan-2-yltriazole.

Molecular Properties

Compound Name1,5-dimethyl-4-propan-2-yltriazole
PubChem CID58763558
Molecular FormulaC7H13N3
Molecular Weight139.20 g/mol
Exact Mass139.11
IUPAC Name1,5-dimethyl-4-propan-2-yltriazole
SMILESCc1c(C(C)C)nnn1C
InChIInChI=1S/C7H13N3/c1-5(2)7-6(3)10(4)9-8-7/h5H,1-4H3
InChIKeyBPPNHVBMHULTPG-UHFFFAOYSA-N
XLogP1.25
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-propan-2-yltriazole?
The IUPAC name of 1,5-dimethyl-4-propan-2-yltriazole (CID 58763558) is 1,5-dimethyl-4-propan-2-yltriazole.
What is the SMILES notation for 1,5-dimethyl-4-propan-2-yltriazole?
The canonical SMILES for 1,5-dimethyl-4-propan-2-yltriazole is Cc1c(C(C)C)nnn1C.
What is the InChIKey of 1,5-dimethyl-4-propan-2-yltriazole?
The InChIKey is BPPNHVBMHULTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3/c1-5(2)7-6(3)10(4)9-8-7/h5H,1-4H3.
What are the key properties of 1,5-dimethyl-4-propan-2-yltriazole?
1,5-dimethyl-4-propan-2-yltriazole has a molecular weight of 139.20 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-propan-2-yltriazole is sourced from PubChem (CID 58763558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).