N,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine

C10H21N5 — CID 112597231

IUPACN,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine
SMILESCNc1nnc(CCCNC(C)C)n1C
InChIInChI=1S/C10H21N5/c1-8(2)12-7-5-6-9-13-14-10(11-3)15(9)4/h8,12H,5-7H2,1-4H3,(H,11,14)
InChIKeyZCDBLIJTVOGKBP-UHFFFAOYSA-N
MW211.31 g/mol
LogP0.79
Rot. Bonds6

About N,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine

N,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine (PubChem CID 112597231) has the molecular formula C10H21N5 and a molecular weight of 211.31 g/mol. Its IUPAC name is N,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine
PubChem CID112597231
Molecular FormulaC10H21N5
Molecular Weight211.31 g/mol
Exact Mass211.18
IUPAC NameN,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine
SMILESCNc1nnc(CCCNC(C)C)n1C
InChIInChI=1S/C10H21N5/c1-8(2)12-7-5-6-9-13-14-10(11-3)15(9)4/h8,12H,5-7H2,1-4H3,(H,11,14)
InChIKeyZCDBLIJTVOGKBP-UHFFFAOYSA-N
XLogP0.79
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine?
The IUPAC name of N,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine (CID 112597231) is N,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for N,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine?
The canonical SMILES for N,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine is CNc1nnc(CCCNC(C)C)n1C.
What is the InChIKey of N,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine?
The InChIKey is ZCDBLIJTVOGKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N5/c1-8(2)12-7-5-6-9-13-14-10(11-3)15(9)4/h8,12H,5-7H2,1-4H3,(H,11,14).
What are the key properties of N,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine?
N,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine has a molecular weight of 211.31 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-5-[3-(propan-2-ylamino)propyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 112597231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).