1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine

C18H23N5S — CID 75512742

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine
SMILESCn1ncnc1CNC(c1ccccc1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H23N5S/c1-18(2,3)14-11-24-17(22-14)16(13-8-6-5-7-9-13)19-10-15-20-12-21-23(15)4/h5-9,11-12,16,19H,10H2,1-4H3
InChIKeyWWYCQIKYQWVWAW-UHFFFAOYSA-N
MW341.48 g/mol
LogP3.45
Rot. Bonds5

About 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine

1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine (PubChem CID 75512742) has the molecular formula C18H23N5S and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine
PubChem CID75512742
Molecular FormulaC18H23N5S
Molecular Weight341.48 g/mol
Exact Mass341.17
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine
SMILESCn1ncnc1CNC(c1ccccc1)c1nc(C(C)(C)C)cs1
InChIInChI=1S/C18H23N5S/c1-18(2,3)14-11-24-17(22-14)16(13-8-6-5-7-9-13)19-10-15-20-12-21-23(15)4/h5-9,11-12,16,19H,10H2,1-4H3
InChIKeyWWYCQIKYQWVWAW-UHFFFAOYSA-N
XLogP3.45
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine (CID 75512742) is 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine.
What is the SMILES notation for 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine is Cn1ncnc1CNC(c1ccccc1)c1nc(C(C)(C)C)cs1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine?
The InChIKey is WWYCQIKYQWVWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5S/c1-18(2,3)14-11-24-17(22-14)16(13-8-6-5-7-9-13)19-10-15-20-12-21-23(15)4/h5-9,11-12,16,19H,10H2,1-4H3.
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine?
1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine has a molecular weight of 341.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1-phenylmethanamine is sourced from PubChem (CID 75512742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).