4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine

C12H19N7S — CID 72861624

IUPAC4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCCn1c(C)nnc1SCCNc1cc(C)nc(N)n1
InChIInChI=1S/C12H19N7S/c1-4-19-9(3)17-18-12(19)20-6-5-14-10-7-8(2)15-11(13)16-10/h7H,4-6H2,1-3H3,(H3,13,14,15,16)
InChIKeyWPLJVRPIZFXDSQ-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.49
Rot. Bonds6

About 4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine

4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 72861624) has the molecular formula C12H19N7S and a molecular weight of 293.40 g/mol. Its IUPAC name is 4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine
PubChem CID72861624
Molecular FormulaC12H19N7S
Molecular Weight293.40 g/mol
Exact Mass293.14
IUPAC Name4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine
SMILESCCn1c(C)nnc1SCCNc1cc(C)nc(N)n1
InChIInChI=1S/C12H19N7S/c1-4-19-9(3)17-18-12(19)20-6-5-14-10-7-8(2)15-11(13)16-10/h7H,4-6H2,1-3H3,(H3,13,14,15,16)
InChIKeyWPLJVRPIZFXDSQ-UHFFFAOYSA-N
XLogP1.49
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine (CID 72861624) is 4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine is CCn1c(C)nnc1SCCNc1cc(C)nc(N)n1.
What is the InChIKey of 4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is WPLJVRPIZFXDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7S/c1-4-19-9(3)17-18-12(19)20-6-5-14-10-7-8(2)15-11(13)16-10/h7H,4-6H2,1-3H3,(H3,13,14,15,16).
What are the key properties of 4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine?
4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 293.40 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 72861624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).