N,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine

C9H18N4 — CID 112596425

IUPACN,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine
SMILESCNc1nnc(CCC(C)C)n1C
InChIInChI=1S/C9H18N4/c1-7(2)5-6-8-11-12-9(10-3)13(8)4/h7H,5-6H2,1-4H3,(H,10,12)
InChIKeyOLFWIHVZRBYLEA-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.45
Rot. Bonds4

About N,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine

N,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine (PubChem CID 112596425) has the molecular formula C9H18N4 and a molecular weight of 182.27 g/mol. Its IUPAC name is N,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine
PubChem CID112596425
Molecular FormulaC9H18N4
Molecular Weight182.27 g/mol
Exact Mass182.15
IUPAC NameN,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine
SMILESCNc1nnc(CCC(C)C)n1C
InChIInChI=1S/C9H18N4/c1-7(2)5-6-8-11-12-9(10-3)13(8)4/h7H,5-6H2,1-4H3,(H,10,12)
InChIKeyOLFWIHVZRBYLEA-UHFFFAOYSA-N
XLogP1.45
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine?
The IUPAC name of N,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine (CID 112596425) is N,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine.
What is the SMILES notation for N,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine?
The canonical SMILES for N,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine is CNc1nnc(CCC(C)C)n1C.
What is the InChIKey of N,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine?
The InChIKey is OLFWIHVZRBYLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4/c1-7(2)5-6-8-11-12-9(10-3)13(8)4/h7H,5-6H2,1-4H3,(H,10,12).
What are the key properties of N,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine?
N,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine has a molecular weight of 182.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-5-(3-methylbutyl)-1,2,4-triazol-3-amine is sourced from PubChem (CID 112596425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).