(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine

C14H26N4 — CID 55111474

IUPAC(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine
SMILESCn1nc(C(C)(C)C)nc1C(N)C1CCCCC1
InChIInChI=1S/C14H26N4/c1-14(2,3)13-16-12(18(4)17-13)11(15)10-8-6-5-7-9-10/h10-11H,5-9,15H2,1-4H3
InChIKeyVNGXAKLEPZYIDL-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.69
Rot. Bonds2

About (5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine

(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine (PubChem CID 55111474) has the molecular formula C14H26N4 and a molecular weight of 250.39 g/mol. Its IUPAC name is (5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine.

Molecular Properties

Compound Name(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine
PubChem CID55111474
Molecular FormulaC14H26N4
Molecular Weight250.39 g/mol
Exact Mass250.22
IUPAC Name(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine
SMILESCn1nc(C(C)(C)C)nc1C(N)C1CCCCC1
InChIInChI=1S/C14H26N4/c1-14(2,3)13-16-12(18(4)17-13)11(15)10-8-6-5-7-9-10/h10-11H,5-9,15H2,1-4H3
InChIKeyVNGXAKLEPZYIDL-UHFFFAOYSA-N
XLogP2.69
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine?
The IUPAC name of (5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine (CID 55111474) is (5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine.
What is the SMILES notation for (5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine?
The canonical SMILES for (5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine is Cn1nc(C(C)(C)C)nc1C(N)C1CCCCC1.
What is the InChIKey of (5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine?
The InChIKey is VNGXAKLEPZYIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4/c1-14(2,3)13-16-12(18(4)17-13)11(15)10-8-6-5-7-9-10/h10-11H,5-9,15H2,1-4H3.
What are the key properties of (5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine?
(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine has a molecular weight of 250.39 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-cyclohexylmethanamine is sourced from PubChem (CID 55111474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).