2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine

C9H16N4 — CID 79177962

IUPAC2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine
SMILESC=C(C)C(NCCC)c1ncn[nH]1
InChIInChI=1S/C9H16N4/c1-4-5-10-8(7(2)3)9-11-6-12-13-9/h6,8,10H,2,4-5H2,1,3H3,(H,11,12,13)
InChIKeyQWFXPBWWUAJGBE-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.42
Rot. Bonds5

About 2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine

2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine (PubChem CID 79177962) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine
PubChem CID79177962
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine
SMILESC=C(C)C(NCCC)c1ncn[nH]1
InChIInChI=1S/C9H16N4/c1-4-5-10-8(7(2)3)9-11-6-12-13-9/h6,8,10H,2,4-5H2,1,3H3,(H,11,12,13)
InChIKeyQWFXPBWWUAJGBE-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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Related Compounds

1-(2,6-dimethyl-4-pyridinyl)-2-methyl-N-propylprop-2-en-1-amine
CID 107504040
2-methyl-1-(2-methyl-4-pyridinyl)-N-propylprop-2-en-1-amine
CID 106755556
1-(5-bromothiophen-3-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 105163785
1-(5-iodothiophen-3-yl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005326
N-[1H-1,2,4-triazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 65360853
N-[(2-methylphenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360144
1-propyl-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 103950239
N-[1-(1H-1,2,4-triazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 65360362
N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 105395051
N-[1-(1H-1,2,4-triazol-5-yl)-2-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 65360790
1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79190724
N-[2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]propan-1-amine
CID 65360793

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine?
The IUPAC name of 2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine (CID 79177962) is 2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine.
What is the SMILES notation for 2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine?
The canonical SMILES for 2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine is C=C(C)C(NCCC)c1ncn[nH]1.
What is the InChIKey of 2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine?
The InChIKey is QWFXPBWWUAJGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-4-5-10-8(7(2)3)9-11-6-12-13-9/h6,8,10H,2,4-5H2,1,3H3,(H,11,12,13).
What are the key properties of 2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine?
2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-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 2-methyl-N-propyl-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-amine is sourced from PubChem (CID 79177962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).