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

C9H12N6S — CID 104604948

IUPACN-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
SMILESCCNc1nccc(Sc2ncnn2C)n1
InChIInChI=1S/C9H12N6S/c1-3-10-8-11-5-4-7(14-8)16-9-12-6-13-15(9)2/h4-6H,3H2,1-2H3,(H,10,11,14)
InChIKeyBBLACTNVLZIOMQ-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.19
Rot. Bonds4

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

N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine (PubChem CID 104604948) has the molecular formula C9H12N6S and a molecular weight of 236.30 g/mol. Its IUPAC name is N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
PubChem CID104604948
Molecular FormulaC9H12N6S
Molecular Weight236.30 g/mol
Exact Mass236.08
IUPAC NameN-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
SMILESCCNc1nccc(Sc2ncnn2C)n1
InChIInChI=1S/C9H12N6S/c1-3-10-8-11-5-4-7(14-8)16-9-12-6-13-15(9)2/h4-6H,3H2,1-2H3,(H,10,11,14)
InChIKeyBBLACTNVLZIOMQ-UHFFFAOYSA-N
XLogP1.19
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 104603418
N-ethyl-4-pyridin-2-ylsulfanylpyrimidin-2-amine
CID 80882665
N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridin-2-amine
CID 104605019
N-ethyl-4-pyridin-4-ylsulfanylpyrimidin-2-amine
CID 80891030
2-[2-(ethylamino)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 80893473
N-ethyl-1-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-4-pyridinyl]ethanamine
CID 113431753
N-ethyl-4-propan-2-ylsulfanylpyrimidin-2-amine
CID 80886558
N-ethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775301
N-ethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]pyrimidin-2-amine
CID 80886182
2-(ethoxymethyl)-N-ethyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-4-amine
CID 104605005
5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine
CID 113432001
2-N-ethyl-4-N-(2-pyrazol-1-ylethyl)pyrimidine-2,4-diamine
CID 80809040

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The IUPAC name of N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine (CID 104604948) is N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The canonical SMILES for N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine is CCNc1nccc(Sc2ncnn2C)n1.
What is the InChIKey of N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The InChIKey is BBLACTNVLZIOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6S/c1-3-10-8-11-5-4-7(14-8)16-9-12-6-13-15(9)2/h4-6H,3H2,1-2H3,(H,10,11,14).
What are the key properties of N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine has a molecular weight of 236.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 104604948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).