N-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine

C14H17N5S — CID 167868641

IUPACN-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine
SMILESCC(C)(C)n1cc(CNc2ccc3nscc3c2)nn1
InChIInChI=1S/C14H17N5S/c1-14(2,3)19-8-12(16-18-19)7-15-11-4-5-13-10(6-11)9-20-17-13/h4-6,8-9,15H,7H2,1-3H3
InChIKeyFZWIWCYZYSNGRW-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.25
Rot. Bonds3

About N-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine

N-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine (PubChem CID 167868641) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is N-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine
PubChem CID167868641
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC NameN-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine
SMILESCC(C)(C)n1cc(CNc2ccc3nscc3c2)nn1
InChIInChI=1S/C14H17N5S/c1-14(2,3)19-8-12(16-18-19)7-15-11-4-5-13-10(6-11)9-20-17-13/h4-6,8-9,15H,7H2,1-3H3
InChIKeyFZWIWCYZYSNGRW-UHFFFAOYSA-N
XLogP3.25
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine?
The IUPAC name of N-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine (CID 167868641) is N-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine.
What is the SMILES notation for N-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine?
The canonical SMILES for N-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine is CC(C)(C)n1cc(CNc2ccc3nscc3c2)nn1.
What is the InChIKey of N-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine?
The InChIKey is FZWIWCYZYSNGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-14(2,3)19-8-12(16-18-19)7-15-11-4-5-13-10(6-11)9-20-17-13/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of N-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine?
N-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine has a molecular weight of 287.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-tert-butyltriazol-4-yl)methyl]-2,1-benzothiazol-5-amine is sourced from PubChem (CID 167868641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).