1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole

C10H16N4 — CID 23574302

IUPAC1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole
SMILES[C-]#[N+]C(C)(Cn1cncn1)C(C)(C)C
InChIInChI=1S/C10H16N4/c1-9(2,3)10(4,11-5)6-14-8-12-7-13-14/h7-8H,6H2,1-4H3
InChIKeyVGJJPQCSFWUROM-UHFFFAOYSA-N
MW192.27 g/mol
LogP2.00
Rot. Bonds2

About 1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole

1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole (PubChem CID 23574302) has the molecular formula C10H16N4 and a molecular weight of 192.27 g/mol. Its IUPAC name is 1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole
PubChem CID23574302
Molecular FormulaC10H16N4
Molecular Weight192.27 g/mol
Exact Mass192.14
IUPAC Name1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole
SMILES[C-]#[N+]C(C)(Cn1cncn1)C(C)(C)C
InChIInChI=1S/C10H16N4/c1-9(2,3)10(4,11-5)6-14-8-12-7-13-14/h7-8H,6H2,1-4H3
InChIKeyVGJJPQCSFWUROM-UHFFFAOYSA-N
XLogP2.00
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 163456117
3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 19870499
2-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68910140
1-(4-iodophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 58149518
1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 66854163
1-(4,4-dimethylpentyl)-1,2,4-triazole
CID 59119249
3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 118554423
(NE)-N-[3-methoxy-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-ylidene]hydroxylamine
CID 171983612
1-[2-(2,4-difluorophenyl)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butyl]-1,2,4-triazole;methane
CID 159552172
2,2-dimethyl-4-(1,2,4-triazol-1-yl)butanenitrile
CID 65251808
1,2,4-triazol-1-ylmethylsilane
CID 123456022
1,2,4-triazol-1-ylmethylphosphane
CID 67877171

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole?
The IUPAC name of 1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole (CID 23574302) is 1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole?
The canonical SMILES for 1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole is [C-]#[N+]C(C)(Cn1cncn1)C(C)(C)C.
What is the InChIKey of 1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole?
The InChIKey is VGJJPQCSFWUROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4/c1-9(2,3)10(4,11-5)6-14-8-12-7-13-14/h7-8H,6H2,1-4H3.
What are the key properties of 1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole?
1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole has a molecular weight of 192.27 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole is sourced from PubChem (CID 23574302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).