1-tert-butyl-4-(3-methylheptan-3-yl)triazole

C14H27N3 — CID 139427991

IUPAC1-tert-butyl-4-(3-methylheptan-3-yl)triazole
SMILESCCCCC(C)(CC)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C14H27N3/c1-7-9-10-14(6,8-2)12-11-17(16-15-12)13(3,4)5/h11H,7-10H2,1-6H3
InChIKeyASSCQGQLKLVNFM-UHFFFAOYSA-N
MW237.39 g/mol
LogP3.89
Rot. Bonds5

About 1-tert-butyl-4-(3-methylheptan-3-yl)triazole

1-tert-butyl-4-(3-methylheptan-3-yl)triazole (PubChem CID 139427991) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 1-tert-butyl-4-(3-methylheptan-3-yl)triazole.

Molecular Properties

Compound Name1-tert-butyl-4-(3-methylheptan-3-yl)triazole
PubChem CID139427991
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name1-tert-butyl-4-(3-methylheptan-3-yl)triazole
SMILESCCCCC(C)(CC)c1cn(C(C)(C)C)nn1
InChIInChI=1S/C14H27N3/c1-7-9-10-14(6,8-2)12-11-17(16-15-12)13(3,4)5/h11H,7-10H2,1-6H3
InChIKeyASSCQGQLKLVNFM-UHFFFAOYSA-N
XLogP3.89
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-4-(2-methylpentan-2-yl)triazole
CID 123716234
1-(2-methylhexan-2-yl)-4-(2,4,4-trimethylhexan-2-yl)triazole
CID 176985068
4-(5-methylundecan-5-yl)-1-propan-2-yltriazole
CID 126762814
2-fluoro-6-(3-methyloctan-3-yl)pyrazine
CID 146377439
1-(3-methylheptan-3-yl)-4-(trifluoromethyl)benzene
CID 146621194
2-ethenyl-4-(3-methylheptan-3-yl)-1,3-thiazole
CID 129256914
2-(3-methylnonan-3-yl)pyrazine
CID 139342316
2,5-ditert-butyltetrazole;bis(1,4-ditert-butyltriazole)
CID 158597391
(1-tert-butyltriazol-4-yl)-trimethylsilane
CID 15802956
2-ethenyl-4-(3-methyldecan-3-yl)-1,3-oxazole
CID 155110068
1-[(1-tert-butyltriazol-4-yl)methylamino]-2-methylpentan-2-ol
CID 103527240
ethyl 1-tert-butyltriazole-4-carboxylate
CID 13399237

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(3-methylheptan-3-yl)triazole?
The IUPAC name of 1-tert-butyl-4-(3-methylheptan-3-yl)triazole (CID 139427991) is 1-tert-butyl-4-(3-methylheptan-3-yl)triazole.
What is the SMILES notation for 1-tert-butyl-4-(3-methylheptan-3-yl)triazole?
The canonical SMILES for 1-tert-butyl-4-(3-methylheptan-3-yl)triazole is CCCCC(C)(CC)c1cn(C(C)(C)C)nn1.
What is the InChIKey of 1-tert-butyl-4-(3-methylheptan-3-yl)triazole?
The InChIKey is ASSCQGQLKLVNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-7-9-10-14(6,8-2)12-11-17(16-15-12)13(3,4)5/h11H,7-10H2,1-6H3.
What are the key properties of 1-tert-butyl-4-(3-methylheptan-3-yl)triazole?
1-tert-butyl-4-(3-methylheptan-3-yl)triazole has a molecular weight of 237.39 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(3-methylheptan-3-yl)triazole is sourced from PubChem (CID 139427991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).