1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one

C13H19N5OS — CID 116599782

IUPAC1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one
SMILESCC(C)(C)c1csc(CC(=O)Cn2cc(CN)nn2)n1
InChIInChI=1S/C13H19N5OS/c1-13(2,3)11-8-20-12(15-11)4-10(19)7-18-6-9(5-14)16-17-18/h6,8H,4-5,7,14H2,1-3H3
InChIKeyMQPDGCMEIYDERV-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.30
Rot. Bonds5

About 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one

1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one (PubChem CID 116599782) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one
PubChem CID116599782
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one
SMILESCC(C)(C)c1csc(CC(=O)Cn2cc(CN)nn2)n1
InChIInChI=1S/C13H19N5OS/c1-13(2,3)11-8-20-12(15-11)4-10(19)7-18-6-9(5-14)16-17-18/h6,8H,4-5,7,14H2,1-3H3
InChIKeyMQPDGCMEIYDERV-UHFFFAOYSA-N
XLogP1.30
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116550750
1-(4-tert-butyl-1,3-thiazol-2-yl)-4,4-dimethylpentan-2-one
CID 79820417
1-(2-amino-1,3-thiazol-4-yl)-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one
CID 116575717
1-(4-tert-butyl-1,3-thiazol-2-yl)-4-methylsulfanylbutan-2-one
CID 105118448
1-(4-tert-butyl-1,3-thiazol-2-yl)-5,5,5-trifluoropentan-2-one
CID 79954595
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747
1-(4-tert-butyl-1,3-thiazol-2-yl)decan-2-one
CID 115786938
2-[[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115460069
1-(4-tert-butyl-1,3-thiazol-2-yl)-5-methoxypentan-2-one
CID 79820419
2-[4-(aminomethyl)triazol-1-yl]-1-(4-tert-butylphenyl)ethanone
CID 116599865
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-cyclopentylsulfanylpropan-2-one
CID 79820106
1-[4-(aminomethyl)triazol-1-yl]-3-(5-bromothiophen-2-yl)propan-2-one
CID 116599647

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one?
The IUPAC name of 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one (CID 116599782) is 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one?
The canonical SMILES for 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one is CC(C)(C)c1csc(CC(=O)Cn2cc(CN)nn2)n1.
What is the InChIKey of 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one?
The InChIKey is MQPDGCMEIYDERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-13(2,3)11-8-20-12(15-11)4-10(19)7-18-6-9(5-14)16-17-18/h6,8H,4-5,7,14H2,1-3H3.
What are the key properties of 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one?
1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one has a molecular weight of 293.40 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)triazol-1-yl]-3-(4-tert-butyl-1,3-thiazol-2-yl)propan-2-one is sourced from PubChem (CID 116599782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).