4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine

C14H15ClN6OS — CID 138469320

IUPAC4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)ONc1nc(Cl)nc(Nc2ccc3sncc3c2)n1
InChIInChI=1S/C14H15ClN6OS/c1-14(2,3)22-21-13-19-11(15)18-12(20-13)17-9-4-5-10-8(6-9)7-16-23-10/h4-7H,1-3H3,(H2,17,18,19,20,21)
InChIKeyAEALTFAPSBVKBX-UHFFFAOYSA-N
MW350.84 g/mol
LogP4.02
Rot. Bonds4

About 4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine

4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine (PubChem CID 138469320) has the molecular formula C14H15ClN6OS and a molecular weight of 350.84 g/mol. Its IUPAC name is 4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine
PubChem CID138469320
Molecular FormulaC14H15ClN6OS
Molecular Weight350.84 g/mol
Exact Mass350.07
IUPAC Name4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine
SMILESCC(C)(C)ONc1nc(Cl)nc(Nc2ccc3sncc3c2)n1
InChIInChI=1S/C14H15ClN6OS/c1-14(2,3)22-21-13-19-11(15)18-12(20-13)17-9-4-5-10-8(6-9)7-16-23-10/h4-7H,1-3H3,(H2,17,18,19,20,21)
InChIKeyAEALTFAPSBVKBX-UHFFFAOYSA-N
XLogP4.02
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.84
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-N-(2-chloro-4-pyridinyl)-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine
CID 138469118
N-(1-benzothiophen-5-yl)-4,6-dichloro-1,3,5-triazin-2-amine
CID 65453599
6-chloro-2-N,4-N-bis(4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 23191
2-N-(1,3-benzothiazol-6-yl)-6-chloro-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 107802028
N-butyl-1,2-benzothiazol-5-amine
CID 130678967
4-N-(3-amino-4-methylphenyl)-2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine
CID 20645289
6-chloro-4-N-methyl-2-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80791134
6-chloro-2-N-(4-ethoxyphenyl)-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 80768213
N-(4-bromo-3-methylphenyl)-4,6-dichloro-1,3,5-triazin-2-amine
CID 55124610
2-N-tert-butyl-6-chloro-4-N-(4-chlorophenyl)-1,3,5-triazine-2,4-diamine
CID 753616
4,6-dichloro-N-[4-[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]phenoxy]phenyl]-1,3,5-triazin-2-amine
CID 102176522
6-chloro-4-N-methyl-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80760168

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine (CID 138469320) is 4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine is CC(C)(C)ONc1nc(Cl)nc(Nc2ccc3sncc3c2)n1.
What is the InChIKey of 4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine?
The InChIKey is AEALTFAPSBVKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6OS/c1-14(2,3)22-21-13-19-11(15)18-12(20-13)17-9-4-5-10-8(6-9)7-16-23-10/h4-7H,1-3H3,(H2,17,18,19,20,21).
What are the key properties of 4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine?
4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine has a molecular weight of 350.84 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,2-benzothiazol-5-yl)-6-chloro-2-N-[(2-methylpropan-2-yl)oxy]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 138469320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).