N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

C16H20N6OS — CID 133490929

IUPACN-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCOc1ccc(-n2cc(CNc3nc(CC(C)C)ns3)nn2)cc1
InChIInChI=1S/C16H20N6OS/c1-11(2)8-15-18-16(24-20-15)17-9-12-10-22(21-19-12)13-4-6-14(23-3)7-5-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18,20)
InChIKeyYKMUIXADPUXGNP-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.94
Rot. Bonds7

About N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine

N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (PubChem CID 133490929) has the molecular formula C16H20N6OS and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
PubChem CID133490929
Molecular FormulaC16H20N6OS
Molecular Weight344.44 g/mol
Exact Mass344.14
IUPAC NameN-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
SMILESCOc1ccc(-n2cc(CNc3nc(CC(C)C)ns3)nn2)cc1
InChIInChI=1S/C16H20N6OS/c1-11(2)8-15-18-16(24-20-15)17-9-12-10-22(21-19-12)13-4-6-14(23-3)7-5-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18,20)
InChIKeyYKMUIXADPUXGNP-UHFFFAOYSA-N
XLogP2.94
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 120971559
N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropanamine
CID 66204621
2-methoxy-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66204828
N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1,3-thiazole-4-carboxamide
CID 71972435
N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylsulfanylbenzamide
CID 71856713
1-cyclopropyl-3-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1-methylurea
CID 71855557
N-[[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 133492755
3-(2-methylpropyl)-N-[(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methyl]-1,2,4-thiadiazol-5-amine
CID 122154498
1-[1-(4-methoxyphenyl)triazol-4-yl]-N-methylethanamine
CID 117167721
5-chloro-4-[[1-(4-methoxyphenyl)triazol-4-yl]methylamino]-1H-pyridazin-6-one
CID 71921414
N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-propan-2-yl-2-azaspiro[3.4]oct-6-ene-2-carboxamide
CID 136548990
N-[[1-(4-propan-2-yloxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66206682

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine (CID 133490929) is N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is COc1ccc(-n2cc(CNc3nc(CC(C)C)ns3)nn2)cc1.
What is the InChIKey of N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is YKMUIXADPUXGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6OS/c1-11(2)8-15-18-16(24-20-15)17-9-12-10-22(21-19-12)13-4-6-14(23-3)7-5-13/h4-7,10-11H,8-9H2,1-3H3,(H,17,18,20).
What are the key properties of N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine?
N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 344.44 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133490929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).