5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine

C10H13ClN6 — CID 75424782

IUPAC5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine
SMILESCc1nc(CCCNc2ncc(Cl)cn2)n[nH]1
InChIInChI=1S/C10H13ClN6/c1-7-15-9(17-16-7)3-2-4-12-10-13-5-8(11)6-14-10/h5-6H,2-4H2,1H3,(H,12,13,14)(H,15,16,17)
InChIKeyNEYIVHQUODPKRH-UHFFFAOYSA-N
MW252.71 g/mol
LogP1.60
Rot. Bonds5

About 5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine

5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine (PubChem CID 75424782) has the molecular formula C10H13ClN6 and a molecular weight of 252.71 g/mol. Its IUPAC name is 5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine
PubChem CID75424782
Molecular FormulaC10H13ClN6
Molecular Weight252.71 g/mol
Exact Mass252.09
IUPAC Name5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine
SMILESCc1nc(CCCNc2ncc(Cl)cn2)n[nH]1
InChIInChI=1S/C10H13ClN6/c1-7-15-9(17-16-7)3-2-4-12-10-13-5-8(11)6-14-10/h5-6H,2-4H2,1H3,(H,12,13,14)(H,15,16,17)
InChIKeyNEYIVHQUODPKRH-UHFFFAOYSA-N
XLogP1.60
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.60
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 5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine (CID 75424782) is 5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine is Cc1nc(CCCNc2ncc(Cl)cn2)n[nH]1.
What is the InChIKey of 5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine?
The InChIKey is NEYIVHQUODPKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN6/c1-7-15-9(17-16-7)3-2-4-12-10-13-5-8(11)6-14-10/h5-6H,2-4H2,1H3,(H,12,13,14)(H,15,16,17).
What are the key properties of 5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine?
5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine has a molecular weight of 252.71 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propyl]pyrimidin-2-amine is sourced from PubChem (CID 75424782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).