1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine

C12H18N10 — CID 122628227

IUPAC1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine
SMILESCn1cnnc1CC(c1nncn1C)C(N)c1nncn1C
InChIInChI=1S/C12H18N10/c1-20-5-14-17-9(20)4-8(11-18-15-6-21(11)2)10(13)12-19-16-7-22(12)3/h5-8,10H,4,13H2,1-3H3
InChIKeyNYKBPCJJPPBIPL-UHFFFAOYSA-N
MW302.35 g/mol
LogP-0.90
Rot. Bonds5

About 1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine

1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine (PubChem CID 122628227) has the molecular formula C12H18N10 and a molecular weight of 302.35 g/mol. Its IUPAC name is 1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine.

Molecular Properties

Compound Name1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine
PubChem CID122628227
Molecular FormulaC12H18N10
Molecular Weight302.35 g/mol
Exact Mass302.17
IUPAC Name1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine
SMILESCn1cnnc1CC(c1nncn1C)C(N)c1nncn1C
InChIInChI=1S/C12H18N10/c1-20-5-14-17-9(20)4-8(11-18-15-6-21(11)2)10(13)12-19-16-7-22(12)3/h5-8,10H,4,13H2,1-3H3
InChIKeyNYKBPCJJPPBIPL-UHFFFAOYSA-N
XLogP-0.90
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1,4'-bipiperidine
CID 72849548
(2-{4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-piperidinyl}ethyl)amine dihydrochloride
CID 72933636
4-(4-isopropyl-4H-1,2,4-triazol-3-yl)-1-tetrahydro-1H-pyrrol-3-ylpiperidine
CID 53192542
4-methyl-3-propan-2-yl-5-[[(2S)-2-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl]-1,2,4-triazole
CID 138025128
2-Methyl-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-amine
CID 24690685
1-(4-Ethyl-1,2,4-triazol-3-yl)-2-methylbutan-1-amine
CID 24697520
(1S,2S)-2-methyl-1-(4-methyl-1,2,4-triazol-3-yl)butan-1-amine
CID 28171922
(1S,2S)-1-(4-ethyl-1,2,4-triazol-3-yl)-2-methylbutan-1-amine
CID 28188222
3-Cyclopropyl-4-methyl-5-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-triazole
CID 53578432
4-(2-methylpropyl)-3-(pyrrolidin-2-yl)-4H-1,2,4-triazole
CID 53621254
2-methyl-N-[[1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 55081398
[1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-3-yl]methanamine
CID 62117540

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine?
The IUPAC name of 1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine (CID 122628227) is 1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine.
What is the SMILES notation for 1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine?
The canonical SMILES for 1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine is Cn1cnnc1CC(c1nncn1C)C(N)c1nncn1C.
What is the InChIKey of 1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine?
The InChIKey is NYKBPCJJPPBIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N10/c1-20-5-14-17-9(20)4-8(11-18-15-6-21(11)2)10(13)12-19-16-7-22(12)3/h5-8,10H,4,13H2,1-3H3.
What are the key properties of 1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine?
1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine has a molecular weight of 302.35 g/mol, XLogP of -0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(4-methyl-1,2,4-triazol-3-yl)propan-1-amine is sourced from PubChem (CID 122628227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).