3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine

C11H15N5 — CID 66276469

IUPAC3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCCC(Nc1n[nH]c(N)n1)c1ccccc1
InChIInChI=1S/C11H15N5/c1-2-9(8-6-4-3-5-7-8)13-11-14-10(12)15-16-11/h3-7,9H,2H2,1H3,(H4,12,13,14,15,16)
InChIKeyMRBRFOLGMSWRDT-UHFFFAOYSA-N
MW217.28 g/mol
LogP1.95
Rot. Bonds4

About 3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine

3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine (PubChem CID 66276469) has the molecular formula C11H15N5 and a molecular weight of 217.28 g/mol. Its IUPAC name is 3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine
PubChem CID66276469
Molecular FormulaC11H15N5
Molecular Weight217.28 g/mol
Exact Mass217.13
IUPAC Name3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine
SMILESCCC(Nc1n[nH]c(N)n1)c1ccccc1
InChIInChI=1S/C11H15N5/c1-2-9(8-6-4-3-5-7-8)13-11-14-10(12)15-16-11/h3-7,9H,2H2,1H3,(H4,12,13,14,15,16)
InChIKeyMRBRFOLGMSWRDT-UHFFFAOYSA-N
XLogP1.95
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.28
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-(1-phenylpropyl)quinoxaline-2,3-diamine
CID 102984207
3-N-[(1R)-1-(3-chlorophenyl)ethyl]-1H-1,2,4-triazole-3,5-diamine
CID 146673450
2-methyl-4-N-(1-phenylpropyl)pyrimidine-4,6-diamine
CID 80822605
3-N-(2-methyl-2-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine
CID 66275612
4-amino-5-methyl-N-(1-phenylpropyl)-1H-pyrazole-3-carboxamide
CID 62305713
5-N-(1-phenylpropyl)pyridine-3,5-diamine
CID 104534194
3-N-(1-phenylpropyl)benzene-1,3-diamine
CID 55058097
3-N-ethyl-1H-1,2,4-triazole-3,5-diamine
CID 13045202
6-N-(1-phenylpropyl)-7H-purine-2,6-diamine
CID 104623517
6-hydrazinyl-2-methyl-N-(1-phenylpropyl)pyrimidin-4-amine
CID 80908283
4-ethoxy-N-(1-phenylpropyl)pyrimidin-2-amine
CID 112637466
6-chloro-4-N-(1-phenylpropyl)pyrimidine-4,5-diamine
CID 63021888

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine (CID 66276469) is 3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine is CCC(Nc1n[nH]c(N)n1)c1ccccc1.
What is the InChIKey of 3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is MRBRFOLGMSWRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5/c1-2-9(8-6-4-3-5-7-8)13-11-14-10(12)15-16-11/h3-7,9H,2H2,1H3,(H4,12,13,14,15,16).
What are the key properties of 3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine?
3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 217.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-phenylpropyl)-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 66276469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).