(3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine

C12H18N6S — CID 99833086

IUPAC(3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
SMILESCn1cc([C@H]2CSCCN2Cc2ncnn2C)cn1
InChIInChI=1S/C12H18N6S/c1-16-6-10(5-14-16)11-8-19-4-3-18(11)7-12-13-9-15-17(12)2/h5-6,9,11H,3-4,7-8H2,1-2H3/t11-/m1/s1
InChIKeyKQFDAIAVCNIKQD-LLVKDONJSA-N
MW278.38 g/mol
LogP0.84
Rot. Bonds3

About (3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine

(3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine (PubChem CID 99833086) has the molecular formula C12H18N6S and a molecular weight of 278.38 g/mol. Its IUPAC name is (3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine.

Molecular Properties

Compound Name(3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
PubChem CID99833086
Molecular FormulaC12H18N6S
Molecular Weight278.38 g/mol
Exact Mass278.13
IUPAC Name(3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine
SMILESCn1cc([C@H]2CSCCN2Cc2ncnn2C)cn1
InChIInChI=1S/C12H18N6S/c1-16-6-10(5-14-16)11-8-19-4-3-18(11)7-12-13-9-15-17(12)2/h5-6,9,11H,3-4,7-8H2,1-2H3/t11-/m1/s1
InChIKeyKQFDAIAVCNIKQD-LLVKDONJSA-N
XLogP0.84
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine with MolForge

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Related Compounds

5-methyl-2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,3-oxazole
CID 99795877
3-tert-butyl-5-[[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-1,2,4-oxadiazole
CID 124622799
4-(2,3-dihydro-1H-indol-7-ylmethyl)-3-(1-methylpyrazol-4-yl)thiomorpholine
CID 120853784
N-(ethylcarbamoyl)-2-[(3R)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]acetamide
CID 124622797
2-[[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137060902
N-(4-fluorophenyl)-2-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]acetamide
CID 99779305
2-(2-methyl-1,2,4-triazol-3-yl)-1-thiomorpholin-3-ylethanone
CID 116609655
1-[(3S)-3-(1-methylpyrazol-4-yl)thiomorpholin-4-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 99835066
[(2S)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]methanol
CID 65417436
(3R)-3-(4-chlorophenyl)-4-[(3-methyltriazol-4-yl)methyl]thiomorpholine
CID 124516668
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperazine-2-carbonitrile
CID 79085966
1-[(2-methyl-1,2,4-triazol-3-yl)methyl]piperidin-4-ol
CID 65417215

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The IUPAC name of (3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine (CID 99833086) is (3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine.
What is the SMILES notation for (3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The canonical SMILES for (3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine is Cn1cc([C@H]2CSCCN2Cc2ncnn2C)cn1.
What is the InChIKey of (3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
The InChIKey is KQFDAIAVCNIKQD-LLVKDONJSA-N. The full InChI is InChI=1S/C12H18N6S/c1-16-6-10(5-14-16)11-8-19-4-3-18(11)7-12-13-9-15-17(12)2/h5-6,9,11H,3-4,7-8H2,1-2H3/t11-/m1/s1.
What are the key properties of (3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine?
(3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine has a molecular weight of 278.38 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-methylpyrazol-4-yl)-4-[(2-methyl-1,2,4-triazol-3-yl)methyl]thiomorpholine is sourced from PubChem (CID 99833086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).