N,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine

C9H16N4 — CID 114475565

IUPACN,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine
SMILESC=C(C)CCC(NC)c1cn[nH]n1
InChIInChI=1S/C9H16N4/c1-7(2)4-5-8(10-3)9-6-11-13-12-9/h6,8,10H,1,4-5H2,2-3H3,(H,11,12,13)
InChIKeyBISLPBIRWPYSMI-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.42
Rot. Bonds5

About N,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine

N,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine (PubChem CID 114475565) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is N,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine.

Molecular Properties

Compound NameN,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine
PubChem CID114475565
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC NameN,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine
SMILESC=C(C)CCC(NC)c1cn[nH]n1
InChIInChI=1S/C9H16N4/c1-7(2)4-5-8(10-3)9-6-11-13-12-9/h6,8,10H,1,4-5H2,2-3H3,(H,11,12,13)
InChIKeyBISLPBIRWPYSMI-UHFFFAOYSA-N
XLogP1.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine?
The IUPAC name of N,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine (CID 114475565) is N,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine.
What is the SMILES notation for N,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine?
The canonical SMILES for N,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine is C=C(C)CCC(NC)c1cn[nH]n1.
What is the InChIKey of N,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine?
The InChIKey is BISLPBIRWPYSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-7(2)4-5-8(10-3)9-6-11-13-12-9/h6,8,10H,1,4-5H2,2-3H3,(H,11,12,13).
What are the key properties of N,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine?
N,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine has a molecular weight of 180.25 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-1-(2H-triazol-4-yl)pent-4-en-1-amine is sourced from PubChem (CID 114475565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).