1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine

C14H22N6S — CID 46992962

IUPAC1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine
SMILESCCCSc1ncc(CNC(CC)c2ncnn2C)cn1
InChIInChI=1S/C14H22N6S/c1-4-6-21-14-16-8-11(9-17-14)7-15-12(5-2)13-18-10-19-20(13)3/h8-10,12,15H,4-7H2,1-3H3
InChIKeyMMPMKDDKAFOOGD-UHFFFAOYSA-N
MW306.44 g/mol
LogP2.35
Rot. Bonds8

About 1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine

1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine (PubChem CID 46992962) has the molecular formula C14H22N6S and a molecular weight of 306.44 g/mol. Its IUPAC name is 1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine
PubChem CID46992962
Molecular FormulaC14H22N6S
Molecular Weight306.44 g/mol
Exact Mass306.16
IUPAC Name1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine
SMILESCCCSc1ncc(CNC(CC)c2ncnn2C)cn1
InChIInChI=1S/C14H22N6S/c1-4-6-21-14-16-8-11(9-17-14)7-15-12(5-2)13-18-10-19-20(13)3/h8-10,12,15H,4-7H2,1-3H3
InChIKeyMMPMKDDKAFOOGD-UHFFFAOYSA-N
XLogP2.35
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-ethyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-methylpyrimidin-4-amine
CID 50950395
5-ethyl-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-2-methylpyrimidin-4-amine
CID 50978867
N,1-dibutyl-6-butylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 168269934
N,2-dibutyl-6-butylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 168292307
1-(2-aminoethyl)-N-isopropyl-6-(methylthio)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 33677526
1-(2-aminoethyl)-6-(ethylthio)-N-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 33677553
1-(2-aminoethyl)-6-(ethylthio)-N-isobutyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 33677558
N,N-dimethyl-1-[4-methyl-5-(1-{[2-(propylthio)pyrimidin-5-yl]methyl}piperidin-3-yl)-4H-1,2,4-triazol-3-yl]methanamine
CID 70785383
5-ethyl-N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpyrimidin-4-amine
CID 50963822
5-methyl-4-N-[(1S)-1-(4-propyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 97127404
2-[5-[1-[2-(Trifluoromethylsulfanyl)ethylamino]ethyl]-1,2,4-triazol-1-yl]pyrimidine-5-carbonitrile
CID 156417300
N-methyl-5-[3-[2-(methylthio)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine
CID 72897336

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine?
The IUPAC name of 1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine (CID 46992962) is 1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine.
What is the SMILES notation for 1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine?
The canonical SMILES for 1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine is CCCSc1ncc(CNC(CC)c2ncnn2C)cn1.
What is the InChIKey of 1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine?
The InChIKey is MMPMKDDKAFOOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6S/c1-4-6-21-14-16-8-11(9-17-14)7-15-12(5-2)13-18-10-19-20(13)3/h8-10,12,15H,4-7H2,1-3H3.
What are the key properties of 1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine?
1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine has a molecular weight of 306.44 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,2,4-triazol-3-yl)-N-[(2-propylsulfanylpyrimidin-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 46992962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).