N-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine

C11H18N4 — CID 99795793

IUPACN-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine
SMILESC#CCN(C)Cc1nnc(C)n1CCC
InChIInChI=1S/C11H18N4/c1-5-7-14(4)9-11-13-12-10(3)15(11)8-6-2/h1H,6-9H2,2-4H3
InChIKeyXKDPVPCSUZNMKD-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.06
Rot. Bonds5

About N-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine

N-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine (PubChem CID 99795793) has the molecular formula C11H18N4 and a molecular weight of 206.29 g/mol. Its IUPAC name is N-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine
PubChem CID99795793
Molecular FormulaC11H18N4
Molecular Weight206.29 g/mol
Exact Mass206.15
IUPAC NameN-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine
SMILESC#CCN(C)Cc1nnc(C)n1CCC
InChIInChI=1S/C11H18N4/c1-5-7-14(4)9-11-13-12-10(3)15(11)8-6-2/h1H,6-9H2,2-4H3
InChIKeyXKDPVPCSUZNMKD-UHFFFAOYSA-N
XLogP1.06
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine (CID 99795793) is N-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine is C#CCN(C)Cc1nnc(C)n1CCC.
What is the InChIKey of N-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine?
The InChIKey is XKDPVPCSUZNMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4/c1-5-7-14(4)9-11-13-12-10(3)15(11)8-6-2/h1H,6-9H2,2-4H3.
What are the key properties of N-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine?
N-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine has a molecular weight of 206.29 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methyl-4-propyl-1,2,4-triazol-3-yl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 99795793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).