3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol

C12H17N5O3S — CID 66269114

IUPAC3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol
SMILESCS(=O)(=O)c1ccc(NCc2cn(CCCO)nn2)cn1
InChIInChI=1S/C12H17N5O3S/c1-21(19,20)12-4-3-10(7-14-12)13-8-11-9-17(16-15-11)5-2-6-18/h3-4,7,9,13,18H,2,5-6,8H2,1H3
InChIKeySPHMOMUKNNKKGN-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.07
Rot. Bonds7

About 3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol

3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol (PubChem CID 66269114) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol
PubChem CID66269114
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol
SMILESCS(=O)(=O)c1ccc(NCc2cn(CCCO)nn2)cn1
InChIInChI=1S/C12H17N5O3S/c1-21(19,20)12-4-3-10(7-14-12)13-8-11-9-17(16-15-11)5-2-6-18/h3-4,7,9,13,18H,2,5-6,8H2,1H3
InChIKeySPHMOMUKNNKKGN-UHFFFAOYSA-N
XLogP0.07
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 66269871
3-[4-[[3-(dimethylamino)-4-methylanilino]methyl]triazol-1-yl]propan-1-ol
CID 115376820
2-[4-[(4-fluoroanilino)methyl]triazol-1-yl]ethanol
CID 66268072
3-[4-[[4-(difluoromethylsulfanyl)anilino]methyl]triazol-1-yl]propan-1-ol
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3-[4-[(3-fluoro-5-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 79055183
3-[4-[(3-fluoroanilino)methyl]triazol-1-yl]propan-1-ol
CID 66270046
3-[4-[(3-bromo-5-methoxyanilino)methyl]triazol-1-yl]propan-1-ol
CID 82857842
3-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-2-methylbenzamide
CID 66269308
3-[4-[(3-chloro-4-nitroanilino)methyl]triazol-1-yl]propan-1-ol
CID 82863110
3-[4-[(3-bromo-2-methylanilino)methyl]triazol-1-yl]propan-1-ol
CID 107629688
6-[4-[(tert-butylamino)methyl]triazol-1-yl]hexan-1-ol
CID 107707372

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol (CID 66269114) is 3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol is CS(=O)(=O)c1ccc(NCc2cn(CCCO)nn2)cn1.
What is the InChIKey of 3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol?
The InChIKey is SPHMOMUKNNKKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-21(19,20)12-4-3-10(7-14-12)13-8-11-9-17(16-15-11)5-2-6-18/h3-4,7,9,13,18H,2,5-6,8H2,1H3.
What are the key properties of 3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol?
3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol has a molecular weight of 311.37 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(6-methylsulfonyl-3-pyridinyl)amino]methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 66269114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).