N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine

C13H19N7S — CID 122282369

IUPACN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCn1cnnc1SCCNc1cc(N2CCCC2)ncn1
InChIInChI=1S/C13H19N7S/c1-19-10-17-18-13(19)21-7-4-14-11-8-12(16-9-15-11)20-5-2-3-6-20/h8-10H,2-7H2,1H3,(H,14,15,16)
InChIKeyHARLTAWNDOLSIA-UHFFFAOYSA-N
MW305.41 g/mol
LogP1.41
Rot. Bonds6

About N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine

N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine (PubChem CID 122282369) has the molecular formula C13H19N7S and a molecular weight of 305.41 g/mol. Its IUPAC name is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
PubChem CID122282369
Molecular FormulaC13H19N7S
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC NameN-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
SMILESCn1cnnc1SCCNc1cc(N2CCCC2)ncn1
InChIInChI=1S/C13H19N7S/c1-19-10-17-18-13(19)21-7-4-14-11-8-12(16-9-15-11)20-5-2-3-6-20/h8-10H,2-7H2,1H3,(H,14,15,16)
InChIKeyHARLTAWNDOLSIA-UHFFFAOYSA-N
XLogP1.41
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.41
H-Bond Donors ≤ 51
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 N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The IUPAC name of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine (CID 122282369) is N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine.
What is the SMILES notation for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The canonical SMILES for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine is Cn1cnnc1SCCNc1cc(N2CCCC2)ncn1.
What is the InChIKey of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
The InChIKey is HARLTAWNDOLSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7S/c1-19-10-17-18-13(19)21-7-4-14-11-8-12(16-9-15-11)20-5-2-3-6-20/h8-10H,2-7H2,1H3,(H,14,15,16).
What are the key properties of N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine?
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine has a molecular weight of 305.41 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine is sourced from PubChem (CID 122282369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).