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

C14H26N4 — CID 62720379

IUPAC1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cycloheptan-1-amine
SMILESCn1nc(C(C)(C)C)nc1C1(N)CCCCCC1
InChIInChI=1S/C14H26N4/c1-13(2,3)11-16-12(18(4)17-11)14(15)9-7-5-6-8-10-14/h5-10,15H2,1-4H3
InChIKeyKEXNCMLAPFUAEK-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.62
Rot. Bonds1

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

1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cycloheptan-1-amine (PubChem CID 62720379) has the molecular formula C14H26N4 and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cycloheptan-1-amine.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cycloheptan-1-amine
PubChem CID62720379
Molecular FormulaC14H26N4
Molecular Weight250.39 g/mol
Exact Mass250.22
IUPAC Name1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cycloheptan-1-amine
SMILESCn1nc(C(C)(C)C)nc1C1(N)CCCCCC1
InChIInChI=1S/C14H26N4/c1-13(2,3)11-16-12(18(4)17-11)14(15)9-7-5-6-8-10-14/h5-10,15H2,1-4H3
InChIKeyKEXNCMLAPFUAEK-UHFFFAOYSA-N
XLogP2.62
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cycloheptan-1-amine?
The IUPAC name of 1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cycloheptan-1-amine (CID 62720379) is 1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cycloheptan-1-amine.
What is the SMILES notation for 1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cycloheptan-1-amine?
The canonical SMILES for 1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cycloheptan-1-amine is Cn1nc(C(C)(C)C)nc1C1(N)CCCCCC1.
What is the InChIKey of 1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cycloheptan-1-amine?
The InChIKey is KEXNCMLAPFUAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4/c1-13(2,3)11-16-12(18(4)17-11)14(15)9-7-5-6-8-10-14/h5-10,15H2,1-4H3.
What are the key properties of 1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cycloheptan-1-amine?
1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cycloheptan-1-amine has a molecular weight of 250.39 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)cycloheptan-1-amine is sourced from PubChem (CID 62720379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).