2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine

C12H12N6OS — CID 79998858

IUPAC2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(CSc3nnnn3C3CC3)oc2c1
InChIInChI=1S/C12H12N6OS/c13-7-1-4-9-10(5-7)19-11(14-9)6-20-12-15-16-17-18(12)8-2-3-8/h1,4-5,8H,2-3,6,13H2
InChIKeyFYVKNDHMDKJERQ-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.02
Rot. Bonds4

About 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine

2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine (PubChem CID 79998858) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
PubChem CID79998858
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(CSc3nnnn3C3CC3)oc2c1
InChIInChI=1S/C12H12N6OS/c13-7-1-4-9-10(5-7)19-11(14-9)6-20-12-15-16-17-18(12)8-2-3-8/h1,4-5,8H,2-3,6,13H2
InChIKeyFYVKNDHMDKJERQ-UHFFFAOYSA-N
XLogP2.02
TPSA95.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]quinazolin-4-amine
CID 27935969
2-(oxan-4-ylsulfanylmethyl)-1,3-benzoxazol-6-amine
CID 79999073
2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
CID 79997780
5-chloro-6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]pyridin-2-amine
CID 62886003
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-4-fluoroaniline
CID 43382263
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine
CID 106922240
3-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]-4-methoxyaniline
CID 43247240
5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-3-(furan-2-yl)-1,2,4-oxadiazole
CID 47154142
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996144
1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
3-(3-bromophenyl)-5-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 9465562
3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]pyridin-2-amine
CID 62468379

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine (CID 79998858) is 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine is Nc1ccc2nc(CSc3nnnn3C3CC3)oc2c1.
What is the InChIKey of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine?
The InChIKey is FYVKNDHMDKJERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6OS/c13-7-1-4-9-10(5-7)19-11(14-9)6-20-12-15-16-17-18(12)8-2-3-8/h1,4-5,8H,2-3,6,13H2.
What are the key properties of 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine?
2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine has a molecular weight of 288.34 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 79998858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).