N-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine

C15H20N6S — CID 8963219

IUPACN-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(NC(C)(C)C)n2)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C15H20N6S/c1-9-6-11(10(2)21(9)13-16-8-17-20-13)12-7-22-14(18-12)19-15(3,4)5/h6-8H,1-5H3,(H,18,19)(H,16,17,20)
InChIKeyRAOBRMCUIFCHJG-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.55
Rot. Bonds3

About N-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine

N-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine (PubChem CID 8963219) has the molecular formula C15H20N6S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine
PubChem CID8963219
Molecular FormulaC15H20N6S
Molecular Weight316.43 g/mol
Exact Mass316.15
IUPAC NameN-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2csc(NC(C)(C)C)n2)c(C)n1-c1ncn[nH]1
InChIInChI=1S/C15H20N6S/c1-9-6-11(10(2)21(9)13-16-8-17-20-13)12-7-22-14(18-12)19-15(3,4)5/h6-8H,1-5H3,(H,18,19)(H,16,17,20)
InChIKeyRAOBRMCUIFCHJG-UHFFFAOYSA-N
XLogP3.55
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine (CID 8963219) is N-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine is Cc1cc(-c2csc(NC(C)(C)C)n2)c(C)n1-c1ncn[nH]1.
What is the InChIKey of N-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is RAOBRMCUIFCHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6S/c1-9-6-11(10(2)21(9)13-16-8-17-20-13)12-7-22-14(18-12)19-15(3,4)5/h6-8H,1-5H3,(H,18,19)(H,16,17,20).
What are the key properties of N-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine?
N-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 316.43 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 8963219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).