5-methyl-3-propan-2-yl-1,2-dihydrotriazole

C6H13N3 — CID 126637142

IUPAC5-methyl-3-propan-2-yl-1,2-dihydrotriazole
SMILESCC1=CN(C(C)C)NN1
InChIInChI=1S/C6H13N3/c1-5(2)9-4-6(3)7-8-9/h4-5,7-8H,1-3H3
InChIKeyMSUPIFZGEJKTEO-UHFFFAOYSA-N
MW127.19 g/mol
LogP0.58
Rot. Bonds1

About 5-methyl-3-propan-2-yl-1,2-dihydrotriazole

5-methyl-3-propan-2-yl-1,2-dihydrotriazole (PubChem CID 126637142) has the molecular formula C6H13N3 and a molecular weight of 127.19 g/mol. Its IUPAC name is 5-methyl-3-propan-2-yl-1,2-dihydrotriazole.

Molecular Properties

Compound Name5-methyl-3-propan-2-yl-1,2-dihydrotriazole
PubChem CID126637142
Molecular FormulaC6H13N3
Molecular Weight127.19 g/mol
Exact Mass127.11
IUPAC Name5-methyl-3-propan-2-yl-1,2-dihydrotriazole
SMILESCC1=CN(C(C)C)NN1
InChIInChI=1S/C6H13N3/c1-5(2)9-4-6(3)7-8-9/h4-5,7-8H,1-3H3
InChIKeyMSUPIFZGEJKTEO-UHFFFAOYSA-N
XLogP0.58
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-propan-2-yl-1,2-dihydrotriazole?
The IUPAC name of 5-methyl-3-propan-2-yl-1,2-dihydrotriazole (CID 126637142) is 5-methyl-3-propan-2-yl-1,2-dihydrotriazole.
What is the SMILES notation for 5-methyl-3-propan-2-yl-1,2-dihydrotriazole?
The canonical SMILES for 5-methyl-3-propan-2-yl-1,2-dihydrotriazole is CC1=CN(C(C)C)NN1.
What is the InChIKey of 5-methyl-3-propan-2-yl-1,2-dihydrotriazole?
The InChIKey is MSUPIFZGEJKTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3/c1-5(2)9-4-6(3)7-8-9/h4-5,7-8H,1-3H3.
What are the key properties of 5-methyl-3-propan-2-yl-1,2-dihydrotriazole?
5-methyl-3-propan-2-yl-1,2-dihydrotriazole has a molecular weight of 127.19 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-propan-2-yl-1,2-dihydrotriazole is sourced from PubChem (CID 126637142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).