3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole

C8H13N3 — CID 142140844

IUPAC3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole
SMILESCC/C=C/c1nnc(C)n1C
InChIInChI=1S/C8H13N3/c1-4-5-6-8-10-9-7(2)11(8)3/h5-6H,4H2,1-3H3/b6-5+
InChIKeyKEZXSIPKLDPSDD-AATRIKPKSA-N
MW151.21 g/mol
LogP1.55
Rot. Bonds2

About 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole

3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole (PubChem CID 142140844) has the molecular formula C8H13N3 and a molecular weight of 151.21 g/mol. Its IUPAC name is 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole
PubChem CID142140844
Molecular FormulaC8H13N3
Molecular Weight151.21 g/mol
Exact Mass151.11
IUPAC Name3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole
SMILESCC/C=C/c1nnc(C)n1C
InChIInChI=1S/C8H13N3/c1-4-5-6-8-10-9-7(2)11(8)3/h5-6H,4H2,1-3H3/b6-5+
InChIKeyKEZXSIPKLDPSDD-AATRIKPKSA-N
XLogP1.55
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(Z)-but-1-enyl]-1-methyl-3-(trifluoromethyl)-1,2,4-triazole
CID 134468907
3,4-diethyl-5-[(E)-prop-1-enyl]-1,2,4-triazole
CID 57189602
3-propan-2-yl-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 58783642
2-Methyl-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 59299738
3-Methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 59451901
3-tert-butyl-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 59825824
3,4,5-Tris(prop-2-enyl)-1,2,4-triazole
CID 67831923
2-Methyl-5,8-dihydro-[1,2,4]triazolo[1,5-a]pyridine
CID 68072987
4-Methyl-3-pent-3-enyl-1,2,4-triazole
CID 69341903
3-methyl-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 89033284
3-ethyl-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 89233363
3-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-4-[(2Z)-hexa-2,5-dienyl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-1,2,4-triazole
CID 90305220

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole?
The IUPAC name of 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole (CID 142140844) is 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole is CC/C=C/c1nnc(C)n1C.
What is the InChIKey of 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole?
The InChIKey is KEZXSIPKLDPSDD-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13N3/c1-4-5-6-8-10-9-7(2)11(8)3/h5-6H,4H2,1-3H3/b6-5+.
What are the key properties of 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole?
3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole has a molecular weight of 151.21 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-1-enyl]-4,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 142140844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).