N-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

C12H15N7S2 — CID 18142369

IUPACN-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(Sc2nnc(NC(C)(C)C)s2)n2ncnc2n1
InChIInChI=1S/C12H15N7S2/c1-7-5-8(19-9(15-7)13-6-14-19)20-11-18-17-10(21-11)16-12(2,3)4/h5-6H,1-4H3,(H,16,17)
InChIKeyBFZFBGDZQIIMAR-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.65
Rot. Bonds3

About N-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

N-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 18142369) has the molecular formula C12H15N7S2 and a molecular weight of 321.44 g/mol. Its IUPAC name is N-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID18142369
Molecular FormulaC12H15N7S2
Molecular Weight321.44 g/mol
Exact Mass321.08
IUPAC NameN-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
SMILESCc1cc(Sc2nnc(NC(C)(C)C)s2)n2ncnc2n1
InChIInChI=1S/C12H15N7S2/c1-7-5-8(19-9(15-7)13-6-14-19)20-11-18-17-10(21-11)16-12(2,3)4/h5-6H,1-4H3,(H,16,17)
InChIKeyBFZFBGDZQIIMAR-UHFFFAOYSA-N
XLogP2.65
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-methoxyethyl)-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 18142185
5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine
CID 94673326
7-(2,4-dimethylphenyl)sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 18191294
N-tert-butyl-5-pyrimidin-2-ylsulfanyl-1,3,4-thiadiazol-2-amine
CID 18142364
7-(1-cyclopentyltetrazol-5-yl)sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 9461574
N-tert-butyl-5-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1,3,4-thiadiazol-2-amine
CID 24525954
7-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 133464815
2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid
CID 43395323
N-(3,3-dimethylbutan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 115685845
N-tert-butyl-5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-amine
CID 131207186
4-methyl-N-[2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]phenyl]benzamide
CID 46320785
5-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 63091597

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine (CID 18142369) is N-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is Cc1cc(Sc2nnc(NC(C)(C)C)s2)n2ncnc2n1.
What is the InChIKey of N-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BFZFBGDZQIIMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7S2/c1-7-5-8(19-9(15-7)13-6-14-19)20-11-18-17-10(21-11)16-12(2,3)4/h5-6H,1-4H3,(H,16,17).
What are the key properties of N-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine?
N-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 321.44 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 18142369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).