[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol

C16H14N6OS — CID 58976496

IUPAC[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol
SMILESNc1nc(Nc2ccc(CO)cc2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C16H14N6OS/c17-14-20-15(18-11-7-5-10(9-23)6-8-11)21-22(14)16-19-12-3-1-2-4-13(12)24-16/h1-8,23H,9H2,(H3,17,18,20,21)
InChIKeyTUKYSLVWPBCLLE-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.70
Rot. Bonds4

About [4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol

[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol (PubChem CID 58976496) has the molecular formula C16H14N6OS and a molecular weight of 338.40 g/mol. Its IUPAC name is [4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol
PubChem CID58976496
Molecular FormulaC16H14N6OS
Molecular Weight338.40 g/mol
Exact Mass338.09
IUPAC Name[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol
SMILESNc1nc(Nc2ccc(CO)cc2)nn1-c1nc2ccccc2s1
InChIInChI=1S/C16H14N6OS/c17-14-20-15(18-11-7-5-10(9-23)6-8-11)21-22(14)16-19-12-3-1-2-4-13(12)24-16/h1-8,23H,9H2,(H3,17,18,20,21)
InChIKeyTUKYSLVWPBCLLE-UHFFFAOYSA-N
XLogP2.70
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol with MolForge

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-N-(9H-fluoren-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976847
1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976966
2-(1,3-benzothiazol-2-yl)-5-ethoxy-1,2,4-triazol-3-amine
CID 79872179
4-[[2-[5-amino-3-(3,4,5-trimethoxyanilino)-1,2,4-triazol-1-yl]-1,3-benzothiazol-6-yl]amino]butan-1-ol
CID 58976853
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58975985
2-(1,3-benzothiazol-2-yl)-5-(3-fluorophenyl)-1,2,4-triazol-3-amine
CID 163322820
N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine
CID 14688876
2-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)-5-methylpyrazol-3-amine
CID 2421626
2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazol-3-amine
CID 65353442
1-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]-3-N-(3,4,5-trimethoxyphenyl)-1,2,4-triazole-3,5-diamine
CID 58976198
1-(1,3-benzothiazol-2-yl)pyrazol-3-amine
CID 57073470
2-(1,3-benzothiazol-2-yl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-amine
CID 45496469

Frequently Asked Questions

What is the IUPAC name of [4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol?
The IUPAC name of [4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol (CID 58976496) is [4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol.
What is the SMILES notation for [4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol?
The canonical SMILES for [4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol is Nc1nc(Nc2ccc(CO)cc2)nn1-c1nc2ccccc2s1.
What is the InChIKey of [4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol?
The InChIKey is TUKYSLVWPBCLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6OS/c17-14-20-15(18-11-7-5-10(9-23)6-8-11)21-22(14)16-19-12-3-1-2-4-13(12)24-16/h1-8,23H,9H2,(H3,17,18,20,21).
What are the key properties of [4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol?
[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol has a molecular weight of 338.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]methanol is sourced from PubChem (CID 58976496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).